Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_avg_feats_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_avg_feats_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.1,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_avg/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 2100,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 2100,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_avg_feats_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_avg/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_avg/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.442645
Epoch 1
Validation prc-auc = 0.287257
Epoch 2
Validation prc-auc = 0.278556
Epoch 3
Validation prc-auc = 0.342657
Epoch 4
Loss = 3.1208e+01, PNorm = 67.4897, GNorm = 517.5993, lr_0 = 6.5000e-04
Validation prc-auc = 0.371631
Epoch 5
Validation prc-auc = 0.397868
Epoch 6
Validation prc-auc = 0.429209
Epoch 7
Validation prc-auc = 0.429289
Epoch 8
Validation prc-auc = 0.406186
Epoch 9
Loss = 2.2945e+01, PNorm = 67.7968, GNorm = 640.5512, lr_0 = 9.9743e-04
Validation prc-auc = 0.359236
Epoch 10
Validation prc-auc = 0.388622
Epoch 11
Validation prc-auc = 0.395245
Epoch 12
Validation prc-auc = 0.379997
Epoch 13
Validation prc-auc = 0.375011
Epoch 14
Loss = 1.5942e+01, PNorm = 68.0817, GNorm = 504.3270, lr_0 = 9.8890e-04
Validation prc-auc = 0.403468
Epoch 15
Validation prc-auc = 0.403390
Epoch 16
Validation prc-auc = 0.385224
Epoch 17
Validation prc-auc = 0.409827
Epoch 18
Validation prc-auc = 0.406063
Epoch 19
Loss = 1.3199e+01, PNorm = 68.3092, GNorm = 286.0563, lr_0 = 9.8045e-04
Validation prc-auc = 0.405790
Epoch 20
Validation prc-auc = 0.406124
Epoch 21
Validation prc-auc = 0.393399
Epoch 22
Validation prc-auc = 0.401647
Epoch 23
Validation prc-auc = 0.408791
Epoch 24
Loss = 1.7410e+01, PNorm = 68.5571, GNorm = 498.8326, lr_0 = 9.7207e-04
Validation prc-auc = 0.416097
Epoch 25
Validation prc-auc = 0.395142
Epoch 26
Validation prc-auc = 0.363501
Epoch 27
Validation prc-auc = 0.377630
Epoch 28
Validation prc-auc = 0.397389
Epoch 29
Loss = 1.4937e+01, PNorm = 68.8350, GNorm = 574.6321, lr_0 = 9.6376e-04
Validation prc-auc = 0.412115
Epoch 30
Validation prc-auc = 0.404435
Epoch 31
Validation prc-auc = 0.387349
Epoch 32
Validation prc-auc = 0.392146
Epoch 33
Validation prc-auc = 0.419271
Epoch 34
Loss = 2.0159e+01, PNorm = 69.1960, GNorm = 1797.3015, lr_0 = 9.5552e-04
Validation prc-auc = 0.422427
Epoch 35
Validation prc-auc = 0.384167
Epoch 36
Validation prc-auc = 0.376477
Epoch 37
Validation prc-auc = 0.407682
Epoch 38
Validation prc-auc = 0.412068
Epoch 39
Loss = 8.9199e+00, PNorm = 69.5810, GNorm = 361.1876, lr_0 = 9.4735e-04
Validation prc-auc = 0.401647
Epoch 40
Validation prc-auc = 0.392308
Epoch 41
Validation prc-auc = 0.433647
Epoch 42
Validation prc-auc = 0.424455
Epoch 43
Validation prc-auc = 0.423432
Epoch 44
Loss = 1.2023e+01, PNorm = 69.9167, GNorm = 409.2383, lr_0 = 9.3925e-04
Validation prc-auc = 0.436327
Epoch 45
Validation prc-auc = 0.446049
Epoch 46
Validation prc-auc = 0.426428
Epoch 47
Validation prc-auc = 0.409844
Epoch 48
Validation prc-auc = 0.409124
Epoch 49
Loss = 8.6887e+00, PNorm = 70.1953, GNorm = 324.2512, lr_0 = 9.3122e-04
Validation prc-auc = 0.409608
Epoch 50
Validation prc-auc = 0.424905
Epoch 51
Validation prc-auc = 0.423583
Epoch 52
Validation prc-auc = 0.408049
Epoch 53
Validation prc-auc = 0.401837
Epoch 54
Loss = 1.4164e+01, PNorm = 70.4875, GNorm = 903.9121, lr_0 = 9.2326e-04
Validation prc-auc = 0.407229
Epoch 55
Validation prc-auc = 0.352546
Epoch 56
Validation prc-auc = 0.386597
Epoch 57
Validation prc-auc = 0.354394
Epoch 58
Validation prc-auc = 0.385948
Epoch 59
Loss = 9.0493e+00, PNorm = 70.7746, GNorm = 249.2503, lr_0 = 9.1537e-04
Validation prc-auc = 0.371190
Epoch 60
Validation prc-auc = 0.398101
Epoch 61
Validation prc-auc = 0.346058
Epoch 62
Validation prc-auc = 0.383679
Epoch 63
Validation prc-auc = 0.386606
Epoch 64
Loss = 8.6360e+00, PNorm = 71.1562, GNorm = 1270.1584, lr_0 = 9.0754e-04
Validation prc-auc = 0.383060
Epoch 65
Validation prc-auc = 0.403383
Epoch 66
Validation prc-auc = 0.388897
Epoch 67
Validation prc-auc = 0.382488
Epoch 68
Validation prc-auc = 0.419414
Epoch 69
Loss = 6.8319e+00, PNorm = 71.5408, GNorm = 203.3006, lr_0 = 8.9978e-04
Validation prc-auc = 0.396568
Epoch 70
Validation prc-auc = 0.368499
Epoch 71
Validation prc-auc = 0.368685
Epoch 72
Validation prc-auc = 0.389199
Epoch 73
Validation prc-auc = 0.373827
Epoch 74
Loss = 5.4049e+00, PNorm = 71.9661, GNorm = 609.3169, lr_0 = 8.9209e-04
Validation prc-auc = 0.384465
Epoch 75
Validation prc-auc = 0.386065
Epoch 76
Validation prc-auc = 0.395093
Epoch 77
Validation prc-auc = 0.384621
Epoch 78
Validation prc-auc = 0.391322
Epoch 79
Loss = 4.9441e+00, PNorm = 72.3777, GNorm = 296.5966, lr_0 = 8.8447e-04
Validation prc-auc = 0.407768
Epoch 80
Validation prc-auc = 0.382038
Epoch 81
Validation prc-auc = 0.353939
Epoch 82
Validation prc-auc = 0.368706
Epoch 83
Validation prc-auc = 0.370255
Epoch 84
Loss = 3.3487e+00, PNorm = 72.7225, GNorm = 175.3614, lr_0 = 8.7691e-04
Validation prc-auc = 0.384624
Epoch 85
Validation prc-auc = 0.372805
Epoch 86
Validation prc-auc = 0.368420
Epoch 87
Validation prc-auc = 0.367602
Epoch 88
Validation prc-auc = 0.355859
Epoch 89
Loss = 3.8824e+00, PNorm = 73.0652, GNorm = 511.9325, lr_0 = 8.6941e-04
Validation prc-auc = 0.359289
Epoch 90
Validation prc-auc = 0.392721
Epoch 91
Validation prc-auc = 0.327747
Epoch 92
Validation prc-auc = 0.320293
Epoch 93
Validation prc-auc = 0.378899
Epoch 94
Loss = 6.1772e+00, PNorm = 73.5125, GNorm = 399.2760, lr_0 = 8.6198e-04
Validation prc-auc = 0.357374
Epoch 95
Validation prc-auc = 0.387687
Epoch 96
Validation prc-auc = 0.337960
Epoch 97
Validation prc-auc = 0.305905
Epoch 98
Validation prc-auc = 0.375341
Epoch 99
Loss = 3.0128e+00, PNorm = 73.8919, GNorm = 200.3937, lr_0 = 8.5461e-04
Validation prc-auc = 0.400860
Epoch 100
Validation prc-auc = 0.431115
Epoch 101
Validation prc-auc = 0.404359
Epoch 102
Validation prc-auc = 0.370740
Epoch 103
Validation prc-auc = 0.376614
Epoch 104
Loss = 4.5065e+00, PNorm = 74.3144, GNorm = 246.4151, lr_0 = 8.4730e-04
Validation prc-auc = 0.395126
Epoch 105
Validation prc-auc = 0.358277
Epoch 106
Validation prc-auc = 0.350974
Epoch 107
Validation prc-auc = 0.377333
Epoch 108
Validation prc-auc = 0.356595
Epoch 109
Loss = 3.8914e+00, PNorm = 74.6314, GNorm = 657.6658, lr_0 = 8.4006e-04
Validation prc-auc = 0.352164
Epoch 110
Validation prc-auc = 0.352440
Epoch 111
Validation prc-auc = 0.364656
Epoch 112
Validation prc-auc = 0.375580
Epoch 113
Validation prc-auc = 0.377705
Epoch 114
Loss = 5.0462e+00, PNorm = 74.8541, GNorm = 163.3539, lr_0 = 8.3288e-04
Validation prc-auc = 0.329659
Epoch 115
Validation prc-auc = 0.328944
Epoch 116
Validation prc-auc = 0.329915
Epoch 117
Validation prc-auc = 0.326853
Epoch 118
Validation prc-auc = 0.323176
Epoch 119
Loss = 3.7057e+00, PNorm = 75.1748, GNorm = 239.7225, lr_0 = 8.2576e-04
Validation prc-auc = 0.354216
Epoch 120
Validation prc-auc = 0.400253
Epoch 121
Validation prc-auc = 0.397990
Epoch 122
Validation prc-auc = 0.339979
Epoch 123
Validation prc-auc = 0.280080
Epoch 124
Loss = 4.5486e+00, PNorm = 75.4427, GNorm = 1103.8775, lr_0 = 8.1870e-04
Validation prc-auc = 0.281081
Epoch 125
Validation prc-auc = 0.334573
Epoch 126
Validation prc-auc = 0.386458
Epoch 127
Validation prc-auc = 0.378824
Epoch 128
Validation prc-auc = 0.317236
Epoch 129
Loss = 2.7182e+00, PNorm = 75.7727, GNorm = 193.3363, lr_0 = 8.1170e-04
Validation prc-auc = 0.291698
Epoch 130
Validation prc-auc = 0.263896
Epoch 131
Validation prc-auc = 0.263361
Epoch 132
Validation prc-auc = 0.343882
Epoch 133
Validation prc-auc = 0.418779
Epoch 134
Loss = 1.5117e+00, PNorm = 76.1885, GNorm = 497.4325, lr_0 = 8.0476e-04
Validation prc-auc = 0.412944
Epoch 135
Validation prc-auc = 0.402449
Epoch 136
Validation prc-auc = 0.357424
Epoch 137
Validation prc-auc = 0.359123
Epoch 138
Validation prc-auc = 0.372297
Epoch 139
Loss = 2.0884e+00, PNorm = 76.6003, GNorm = 276.9638, lr_0 = 7.9788e-04
Validation prc-auc = 0.373092
Epoch 140
Validation prc-auc = 0.307376
Epoch 141
Validation prc-auc = 0.310231
Epoch 142
Validation prc-auc = 0.335647
Epoch 143
Validation prc-auc = 0.276005
Epoch 144
Loss = 2.8531e+00, PNorm = 76.9612, GNorm = 635.1204, lr_0 = 7.9106e-04
Validation prc-auc = 0.249471
Epoch 145
Validation prc-auc = 0.301247
Epoch 146
Validation prc-auc = 0.336244
Epoch 147
Validation prc-auc = 0.416257
Epoch 148
Validation prc-auc = 0.409805
Epoch 149
Loss = 2.6358e+00, PNorm = 77.2319, GNorm = 466.8891, lr_0 = 7.8430e-04
Validation prc-auc = 0.363153
Epoch 150
Validation prc-auc = 0.379269
Epoch 151
Validation prc-auc = 0.207019
Epoch 152
Validation prc-auc = 0.176907
Epoch 153
Validation prc-auc = 0.266333
Epoch 154
Loss = 1.1263e+00, PNorm = 77.5240, GNorm = 195.2739, lr_0 = 7.7759e-04
Validation prc-auc = 0.338841
Epoch 155
Validation prc-auc = 0.314658
Epoch 156
Validation prc-auc = 0.315745
Epoch 157
Validation prc-auc = 0.301306
Epoch 158
Validation prc-auc = 0.324876
Epoch 159
Loss = 1.4170e+00, PNorm = 77.8292, GNorm = 228.9844, lr_0 = 7.7095e-04
Validation prc-auc = 0.330448
Epoch 160
Validation prc-auc = 0.331485
Epoch 161
Validation prc-auc = 0.336561
Epoch 162
Validation prc-auc = 0.332350
Epoch 163
Validation prc-auc = 0.356196
Epoch 164
Loss = 1.8389e+00, PNorm = 78.0685, GNorm = 616.7460, lr_0 = 7.6436e-04
Validation prc-auc = 0.376300
Epoch 165
Validation prc-auc = 0.289155
Epoch 166
Validation prc-auc = 0.323712
Epoch 167
Validation prc-auc = 0.336235
Epoch 168
Validation prc-auc = 0.319132
Epoch 169
Loss = 6.2260e-01, PNorm = 78.3118, GNorm = 8.3813, lr_0 = 7.5782e-04
Validation prc-auc = 0.285391
Epoch 170
Validation prc-auc = 0.278022
Epoch 171
Validation prc-auc = 0.242411
Epoch 172
Validation prc-auc = 0.233143
Epoch 173
Validation prc-auc = 0.208845
Epoch 174
Loss = 2.0854e+00, PNorm = 78.6226, GNorm = 248.4417, lr_0 = 7.5134e-04
Validation prc-auc = 0.175335
Epoch 175
Validation prc-auc = 0.254784
Epoch 176
Validation prc-auc = 0.281876
Epoch 177
Validation prc-auc = 0.234387
Epoch 178
Validation prc-auc = 0.235899
Epoch 179
Loss = 1.8218e+00, PNorm = 78.8884, GNorm = 429.5419, lr_0 = 7.4492e-04
Validation prc-auc = 0.204156
Epoch 180
Validation prc-auc = 0.227186
Epoch 181
Validation prc-auc = 0.223972
Epoch 182
Validation prc-auc = 0.230469
Epoch 183
Validation prc-auc = 0.233647
Epoch 184
Loss = 1.8188e+00, PNorm = 79.2901, GNorm = 401.5080, lr_0 = 7.3855e-04
Validation prc-auc = 0.245949
Epoch 185
Validation prc-auc = 0.261489
Epoch 186
Validation prc-auc = 0.270563
Epoch 187
Validation prc-auc = 0.333589
Epoch 188
Validation prc-auc = 0.414498
Epoch 189
Loss = 1.8352e+00, PNorm = 79.5723, GNorm = 332.2828, lr_0 = 7.3224e-04
Validation prc-auc = 0.384974
Epoch 190
Validation prc-auc = 0.273913
Epoch 191
Validation prc-auc = 0.250835
Epoch 192
Validation prc-auc = 0.267128
Epoch 193
Validation prc-auc = 0.235081
Epoch 194
Loss = 2.4611e+00, PNorm = 79.9315, GNorm = 2.8797, lr_0 = 7.2598e-04
Validation prc-auc = 0.213752
Epoch 195
Validation prc-auc = 0.219721
Epoch 196
Validation prc-auc = 0.223804
Epoch 197
Validation prc-auc = 0.244846
Epoch 198
Validation prc-auc = 0.254756
Epoch 199
Loss = 8.7334e-01, PNorm = 80.1935, GNorm = 280.0114, lr_0 = 7.1977e-04
Validation prc-auc = 0.227640
Epoch 200
Validation prc-auc = 0.250193
Epoch 201
Validation prc-auc = 0.225663
Epoch 202
Validation prc-auc = 0.232522
Epoch 203
Validation prc-auc = 0.250756
Epoch 204
Loss = 5.7277e-01, PNorm = 80.4360, GNorm = 389.5636, lr_0 = 7.1362e-04
Validation prc-auc = 0.247594
Epoch 205
Validation prc-auc = 0.244821
Epoch 206
Validation prc-auc = 0.241086
Epoch 207
Validation prc-auc = 0.255042
Epoch 208
Validation prc-auc = 0.222353
Epoch 209
Loss = 8.2221e-01, PNorm = 80.6799, GNorm = 104.3192, lr_0 = 7.0752e-04
Validation prc-auc = 0.225370
Epoch 210
Validation prc-auc = 0.226765
Epoch 211
Validation prc-auc = 0.226328
Epoch 212
Validation prc-auc = 0.181430
Epoch 213
Validation prc-auc = 0.154914
Epoch 214
Loss = 1.0727e+00, PNorm = 80.9249, GNorm = 123.3563, lr_0 = 7.0147e-04
Validation prc-auc = 0.182930
Epoch 215
Validation prc-auc = 0.224582
Epoch 216
Validation prc-auc = 0.278219
Epoch 217
Validation prc-auc = 0.287918
Epoch 218
Validation prc-auc = 0.287732
Epoch 219
Loss = 7.9736e-01, PNorm = 81.0772, GNorm = 138.3386, lr_0 = 6.9548e-04
Validation prc-auc = 0.293354
Epoch 220
Validation prc-auc = 0.287833
Epoch 221
Validation prc-auc = 0.305936
Epoch 222
Validation prc-auc = 0.338327
Epoch 223
Validation prc-auc = 0.343829
Epoch 224
Loss = 1.0271e+00, PNorm = 81.3460, GNorm = 374.2188, lr_0 = 6.8953e-04
Validation prc-auc = 0.290356
Epoch 225
Validation prc-auc = 0.262643
Epoch 226
Validation prc-auc = 0.239295
Epoch 227
Validation prc-auc = 0.254726
Epoch 228
Validation prc-auc = 0.244333
Epoch 229
Loss = 4.4969e-01, PNorm = 81.5854, GNorm = 5.0505, lr_0 = 6.8364e-04
Validation prc-auc = 0.247278
Epoch 230
Validation prc-auc = 0.264931
Epoch 231
Validation prc-auc = 0.299769
Epoch 232
Validation prc-auc = 0.290247
Epoch 233
Validation prc-auc = 0.365015
Epoch 234
Loss = 9.1610e-01, PNorm = 81.7369, GNorm = 2.7224, lr_0 = 6.7779e-04
Validation prc-auc = 0.409895
Epoch 235
Validation prc-auc = 0.402857
Epoch 236
Validation prc-auc = 0.333344
Epoch 237
Validation prc-auc = 0.272537
Epoch 238
Validation prc-auc = 0.278995
Epoch 239
Loss = 5.1815e-01, PNorm = 81.9274, GNorm = 39.9077, lr_0 = 6.7200e-04
Validation prc-auc = 0.339571
Epoch 240
Validation prc-auc = 0.349430
Epoch 241
Validation prc-auc = 0.247200
Epoch 242
Validation prc-auc = 0.205185
Epoch 243
Validation prc-auc = 0.193939
Epoch 244
Loss = 5.2994e-01, PNorm = 82.1261, GNorm = 199.1403, lr_0 = 6.6625e-04
Validation prc-auc = 0.242563
Epoch 245
Validation prc-auc = 0.222276
Epoch 246
Validation prc-auc = 0.214468
Epoch 247
Validation prc-auc = 0.153304
Epoch 248
Validation prc-auc = 0.203810
Epoch 249
Loss = 1.4373e+00, PNorm = 82.3102, GNorm = 800.5045, lr_0 = 6.6056e-04
Validation prc-auc = 0.222811
Epoch 250
Validation prc-auc = 0.237121
Epoch 251
Validation prc-auc = 0.246034
Epoch 252
Validation prc-auc = 0.255718
Epoch 253
Validation prc-auc = 0.241635
Epoch 254
Loss = 6.7695e-01, PNorm = 82.4840, GNorm = 212.4797, lr_0 = 6.5491e-04
Validation prc-auc = 0.281757
Epoch 255
Validation prc-auc = 0.269514
Epoch 256
Validation prc-auc = 0.214554
Epoch 257
Validation prc-auc = 0.243021
Epoch 258
Validation prc-auc = 0.240553
Epoch 259
Loss = 7.2635e-02, PNorm = 82.6444, GNorm = 29.1111, lr_0 = 6.4931e-04
Validation prc-auc = 0.246862
Epoch 260
Validation prc-auc = 0.254055
Epoch 261
Validation prc-auc = 0.233556
Epoch 262
Validation prc-auc = 0.232495
Epoch 263
Validation prc-auc = 0.280057
Epoch 264
Loss = 5.6861e-01, PNorm = 82.7474, GNorm = 251.9309, lr_0 = 6.4376e-04
Validation prc-auc = 0.308416
Epoch 265
Validation prc-auc = 0.288475
Epoch 266
Validation prc-auc = 0.240402
Epoch 267
Validation prc-auc = 0.206394
Epoch 268
Validation prc-auc = 0.187418
Epoch 269
Loss = 1.8046e-04, PNorm = 82.9468, GNorm = 0.7924, lr_0 = 6.3826e-04
Validation prc-auc = 0.216890
Epoch 270
Validation prc-auc = 0.215659
Epoch 271
Validation prc-auc = 0.219229
Epoch 272
Validation prc-auc = 0.171926
Epoch 273
Validation prc-auc = 0.169512
Epoch 274
Loss = 4.3586e-01, PNorm = 83.0683, GNorm = 229.2989, lr_0 = 6.3280e-04
Validation prc-auc = 0.177434
Epoch 275
Validation prc-auc = 0.197789
Epoch 276
Validation prc-auc = 0.230629
Epoch 277
Validation prc-auc = 0.221817
Epoch 278
Validation prc-auc = 0.220486
Epoch 279
Loss = 4.0989e-01, PNorm = 83.2278, GNorm = 314.1939, lr_0 = 6.2739e-04
Validation prc-auc = 0.250961
Epoch 280
Validation prc-auc = 0.259930
Epoch 281
Validation prc-auc = 0.269387
Epoch 282
Validation prc-auc = 0.275944
Epoch 283
Validation prc-auc = 0.276868
Epoch 284
Loss = 1.3857e-01, PNorm = 83.3234, GNorm = 33.3514, lr_0 = 6.2203e-04
Validation prc-auc = 0.278772
Epoch 285
Validation prc-auc = 0.294701
Epoch 286
Validation prc-auc = 0.302021
Epoch 287
Validation prc-auc = 0.279115
Epoch 288
Validation prc-auc = 0.249123
Epoch 289
Loss = 7.6251e-02, PNorm = 83.4760, GNorm = 0.0099, lr_0 = 6.1671e-04
Validation prc-auc = 0.228339
Epoch 290
Validation prc-auc = 0.212255
Epoch 291
Validation prc-auc = 0.196117
Epoch 292
Validation prc-auc = 0.154376
Epoch 293
Validation prc-auc = 0.141440
Epoch 294
Loss = 2.8927e-01, PNorm = 83.5844, GNorm = 0.0000, lr_0 = 6.1144e-04
Validation prc-auc = 0.180681
Epoch 295
Validation prc-auc = 0.221421
Epoch 296
Validation prc-auc = 0.246842
Epoch 297
Validation prc-auc = 0.278119
Epoch 298
Validation prc-auc = 0.242331
Epoch 299
Loss = 4.3921e-01, PNorm = 83.6984, GNorm = 153.2234, lr_0 = 6.0621e-04
Validation prc-auc = 0.258715
Model 0 best validation prc-auc = 0.446049 on epoch 45
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.422059
Ensemble test prc-auc = 0.422059
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.441756
Epoch 1
Validation prc-auc = 0.286016
Epoch 2
Validation prc-auc = 0.292738
Epoch 3
Validation prc-auc = 0.423885
Epoch 4
Loss = 3.5626e+01, PNorm = 67.4837, GNorm = 874.6611, lr_0 = 6.5000e-04
Validation prc-auc = 0.453296
Epoch 5
Validation prc-auc = 0.430464
Epoch 6
Validation prc-auc = 0.352928
Epoch 7
Validation prc-auc = 0.331824
Epoch 8
Validation prc-auc = 0.322614
Epoch 9
Loss = 2.9418e+01, PNorm = 67.8410, GNorm = 738.3103, lr_0 = 9.9743e-04
Validation prc-auc = 0.356951
Epoch 10
Validation prc-auc = 0.376556
Epoch 11
Validation prc-auc = 0.357956
Epoch 12
Validation prc-auc = 0.413929
Epoch 13
Validation prc-auc = 0.416671
Epoch 14
Loss = 1.6801e+01, PNorm = 68.1824, GNorm = 338.6028, lr_0 = 9.8890e-04
Validation prc-auc = 0.419543
Epoch 15
Validation prc-auc = 0.362173
Epoch 16
Validation prc-auc = 0.383505
Epoch 17
Validation prc-auc = 0.412235
Epoch 18
Validation prc-auc = 0.399258
Epoch 19
Loss = 1.1871e+01, PNorm = 68.4510, GNorm = 478.6908, lr_0 = 9.8045e-04
Validation prc-auc = 0.420548
Epoch 20
Validation prc-auc = 0.423474
Epoch 21
Validation prc-auc = 0.408087
Epoch 22
Validation prc-auc = 0.395720
Epoch 23
Validation prc-auc = 0.395007
Epoch 24
Loss = 1.4527e+01, PNorm = 68.6582, GNorm = 355.3222, lr_0 = 9.7207e-04
Validation prc-auc = 0.396082
Epoch 25
Validation prc-auc = 0.383684
Epoch 26
Validation prc-auc = 0.385317
Epoch 27
Validation prc-auc = 0.393541
Epoch 28
Validation prc-auc = 0.389547
Epoch 29
Loss = 1.7332e+01, PNorm = 68.8544, GNorm = 1132.2510, lr_0 = 9.6376e-04
Validation prc-auc = 0.392222
Epoch 30
Validation prc-auc = 0.397227
Epoch 31
Validation prc-auc = 0.372342
Epoch 32
Validation prc-auc = 0.385985
Epoch 33
Validation prc-auc = 0.404041
Epoch 34
Loss = 1.1472e+01, PNorm = 69.0379, GNorm = 592.1868, lr_0 = 9.5552e-04
Validation prc-auc = 0.389950
Epoch 35
Validation prc-auc = 0.374041
Epoch 36
Validation prc-auc = 0.387408
Epoch 37
Validation prc-auc = 0.402800
Epoch 38
Validation prc-auc = 0.389595
Epoch 39
Loss = 1.2106e+01, PNorm = 69.2087, GNorm = 535.2715, lr_0 = 9.4735e-04
Validation prc-auc = 0.412931
Epoch 40
Validation prc-auc = 0.388137
Epoch 41
Validation prc-auc = 0.390943
Epoch 42
Validation prc-auc = 0.389587
Epoch 43
Validation prc-auc = 0.387767
Epoch 44
Loss = 9.3479e+00, PNorm = 69.4427, GNorm = 432.2869, lr_0 = 9.3925e-04
Validation prc-auc = 0.389664
Epoch 45
Validation prc-auc = 0.382185
Epoch 46
Validation prc-auc = 0.408241
Epoch 47
Validation prc-auc = 0.421081
Epoch 48
Validation prc-auc = 0.413840
Epoch 49
Loss = 1.6986e+01, PNorm = 69.6132, GNorm = 385.2722, lr_0 = 9.3122e-04
Validation prc-auc = 0.429190
Epoch 50
Validation prc-auc = 0.403229
Epoch 51
Validation prc-auc = 0.426740
Epoch 52
Validation prc-auc = 0.412891
Epoch 53
Validation prc-auc = 0.420200
Epoch 54
Loss = 7.3437e+00, PNorm = 69.8976, GNorm = 592.7367, lr_0 = 9.2326e-04
Validation prc-auc = 0.400766
Epoch 55
Validation prc-auc = 0.376972
Epoch 56
Validation prc-auc = 0.393072
Epoch 57
Validation prc-auc = 0.390708
Epoch 58
Validation prc-auc = 0.396584
Epoch 59
Loss = 7.3365e+00, PNorm = 70.2045, GNorm = 627.3700, lr_0 = 9.1537e-04
Validation prc-auc = 0.424193
Epoch 60
Validation prc-auc = 0.424706
Epoch 61
Validation prc-auc = 0.428812
Epoch 62
Validation prc-auc = 0.365896
Epoch 63
Validation prc-auc = 0.385214
Epoch 64
Loss = 9.7326e+00, PNorm = 70.6079, GNorm = 951.3678, lr_0 = 9.0754e-04
Validation prc-auc = 0.390753
Epoch 65
Validation prc-auc = 0.413817
Epoch 66
Validation prc-auc = 0.416187
Epoch 67
Validation prc-auc = 0.420170
Epoch 68
Validation prc-auc = 0.427284
Epoch 69
Loss = 6.8863e+00, PNorm = 71.0403, GNorm = 444.6621, lr_0 = 8.9978e-04
Validation prc-auc = 0.396314
Epoch 70
Validation prc-auc = 0.420957
Epoch 71
Validation prc-auc = 0.391694
Epoch 72
Validation prc-auc = 0.364829
Epoch 73
Validation prc-auc = 0.371904
Epoch 74
Loss = 8.7630e+00, PNorm = 71.5938, GNorm = 405.2204, lr_0 = 8.9209e-04
Validation prc-auc = 0.355140
Epoch 75
Validation prc-auc = 0.355290
Epoch 76
Validation prc-auc = 0.341302
Epoch 77
Validation prc-auc = 0.358586
Epoch 78
Validation prc-auc = 0.341733
Epoch 79
Loss = 8.1728e+00, PNorm = 72.2532, GNorm = 608.4060, lr_0 = 8.8447e-04
Validation prc-auc = 0.330027
Epoch 80
Validation prc-auc = 0.319884
Epoch 81
Validation prc-auc = 0.315709
Epoch 82
Validation prc-auc = 0.313921
Epoch 83
Validation prc-auc = 0.314804
Epoch 84
Loss = 4.7311e+00, PNorm = 72.7603, GNorm = 236.2011, lr_0 = 8.7691e-04
Validation prc-auc = 0.315437
Epoch 85
Validation prc-auc = 0.329396
Epoch 86
Validation prc-auc = 0.336030
Epoch 87
Validation prc-auc = 0.340193
Epoch 88
Validation prc-auc = 0.347008
Epoch 89
Loss = 5.4573e+00, PNorm = 73.2523, GNorm = 281.4171, lr_0 = 8.6941e-04
Validation prc-auc = 0.357405
Epoch 90
Validation prc-auc = 0.366589
Epoch 91
Validation prc-auc = 0.374607
Epoch 92
Validation prc-auc = 0.393924
Epoch 93
Validation prc-auc = 0.405098
Epoch 94
Loss = 2.0232e+00, PNorm = 73.6171, GNorm = 101.7774, lr_0 = 8.6198e-04
Validation prc-auc = 0.334601
Epoch 95
Validation prc-auc = 0.286937
Epoch 96
Validation prc-auc = 0.323381
Epoch 97
Validation prc-auc = 0.342860
Epoch 98
Validation prc-auc = 0.272493
Epoch 99
Loss = 1.9996e+00, PNorm = 74.0401, GNorm = 186.4101, lr_0 = 8.5461e-04
Validation prc-auc = 0.249958
Epoch 100
Validation prc-auc = 0.241653
Epoch 101
Validation prc-auc = 0.328149
Epoch 102
Validation prc-auc = 0.342707
Epoch 103
Validation prc-auc = 0.327310
Epoch 104
Loss = 4.5831e+00, PNorm = 74.3941, GNorm = 155.2498, lr_0 = 8.4730e-04
Validation prc-auc = 0.271148
Epoch 105
Validation prc-auc = 0.277709
Epoch 106
Validation prc-auc = 0.319891
Epoch 107
Validation prc-auc = 0.359431
Epoch 108
Validation prc-auc = 0.389477
Epoch 109
Loss = 4.0214e+00, PNorm = 74.7311, GNorm = 677.4697, lr_0 = 8.4006e-04
Validation prc-auc = 0.392775
Epoch 110
Validation prc-auc = 0.399844
Epoch 111
Validation prc-auc = 0.371616
Epoch 112
Validation prc-auc = 0.429602
Epoch 113
Validation prc-auc = 0.377849
Epoch 114
Loss = 2.8162e+00, PNorm = 75.0051, GNorm = 284.4706, lr_0 = 8.3288e-04
Validation prc-auc = 0.368692
Epoch 115
Validation prc-auc = 0.357789
Epoch 116
Validation prc-auc = 0.355856
Epoch 117
Validation prc-auc = 0.356012
Epoch 118
Validation prc-auc = 0.401447
Epoch 119
Loss = 5.4929e+00, PNorm = 75.4272, GNorm = 636.1538, lr_0 = 8.2576e-04
Validation prc-auc = 0.381298
Epoch 120
Validation prc-auc = 0.351672
Epoch 121
Validation prc-auc = 0.325611
Epoch 122
Validation prc-auc = 0.365631
Epoch 123
Validation prc-auc = 0.380958
Epoch 124
Loss = 4.6301e+00, PNorm = 75.8317, GNorm = 266.8411, lr_0 = 8.1870e-04
Validation prc-auc = 0.363097
Epoch 125
Validation prc-auc = 0.336649
Epoch 126
Validation prc-auc = 0.349204
Epoch 127
Validation prc-auc = 0.367954
Epoch 128
Validation prc-auc = 0.348301
Epoch 129
Loss = 2.3096e+00, PNorm = 76.2213, GNorm = 442.5130, lr_0 = 8.1170e-04
Validation prc-auc = 0.333075
Epoch 130
Validation prc-auc = 0.332442
Epoch 131
Validation prc-auc = 0.368455
Epoch 132
Validation prc-auc = 0.368869
Epoch 133
Validation prc-auc = 0.365204
Epoch 134
Loss = 2.9664e+00, PNorm = 76.6419, GNorm = 306.5993, lr_0 = 8.0476e-04
Validation prc-auc = 0.358951
Epoch 135
Validation prc-auc = 0.335358
Epoch 136
Validation prc-auc = 0.331833
Epoch 137
Validation prc-auc = 0.331130
Epoch 138
Validation prc-auc = 0.367931
Epoch 139
Loss = 1.6683e+00, PNorm = 77.0838, GNorm = 117.7389, lr_0 = 7.9788e-04
Validation prc-auc = 0.383890
Epoch 140
Validation prc-auc = 0.436872
Epoch 141
Validation prc-auc = 0.399945
Epoch 142
Validation prc-auc = 0.414310
Epoch 143
Validation prc-auc = 0.423610
Epoch 144
Loss = 2.2968e+00, PNorm = 77.5224, GNorm = 620.6359, lr_0 = 7.9106e-04
Validation prc-auc = 0.413280
Epoch 145
Validation prc-auc = 0.391824
Epoch 146
Validation prc-auc = 0.396697
Epoch 147
Validation prc-auc = 0.392657
Epoch 148
Validation prc-auc = 0.382435
Epoch 149
Loss = 1.1253e+00, PNorm = 77.8814, GNorm = 199.6180, lr_0 = 7.8430e-04
Validation prc-auc = 0.401604
Epoch 150
Validation prc-auc = 0.370819
Epoch 151
Validation prc-auc = 0.361690
Epoch 152
Validation prc-auc = 0.381102
Epoch 153
Validation prc-auc = 0.407341
Epoch 154
Loss = 1.4752e+00, PNorm = 78.2673, GNorm = 315.4897, lr_0 = 7.7759e-04
Validation prc-auc = 0.362712
Epoch 155
Validation prc-auc = 0.387127
Epoch 156
Validation prc-auc = 0.362266
Epoch 157
Validation prc-auc = 0.213627
Epoch 158
Validation prc-auc = 0.219369
Epoch 159
Loss = 1.5491e+00, PNorm = 78.4706, GNorm = 458.4858, lr_0 = 7.7095e-04
Validation prc-auc = 0.338986
Epoch 160
Validation prc-auc = 0.395626
Epoch 161
Validation prc-auc = 0.367136
Epoch 162
Validation prc-auc = 0.256028
Epoch 163
Validation prc-auc = 0.216816
Epoch 164
Loss = 3.7419e+00, PNorm = 78.8215, GNorm = 551.5914, lr_0 = 7.6436e-04
Validation prc-auc = 0.268384
Epoch 165
Validation prc-auc = 0.398870
Epoch 166
Validation prc-auc = 0.400347
Epoch 167
Validation prc-auc = 0.391159
Epoch 168
Validation prc-auc = 0.278996
Epoch 169
Loss = 1.6199e+00, PNorm = 79.2118, GNorm = 254.6100, lr_0 = 7.5782e-04
Validation prc-auc = 0.236530
Epoch 170
Validation prc-auc = 0.235479
Epoch 171
Validation prc-auc = 0.327951
Epoch 172
Validation prc-auc = 0.302328
Epoch 173
Validation prc-auc = 0.382901
Epoch 174
Loss = 2.4140e+00, PNorm = 79.5332, GNorm = 306.0686, lr_0 = 7.5134e-04
Validation prc-auc = 0.313817
Epoch 175
Validation prc-auc = 0.318026
Epoch 176
Validation prc-auc = 0.297334
Epoch 177
Validation prc-auc = 0.393285
Epoch 178
Validation prc-auc = 0.401086
Epoch 179
Loss = 1.5326e+00, PNorm = 79.8108, GNorm = 308.8050, lr_0 = 7.4492e-04
Validation prc-auc = 0.306913
Epoch 180
Validation prc-auc = 0.202831
Epoch 181
Validation prc-auc = 0.201943
Epoch 182
Validation prc-auc = 0.200649
Epoch 183
Validation prc-auc = 0.237302
Epoch 184
Loss = 2.2205e+00, PNorm = 80.2631, GNorm = 443.0098, lr_0 = 7.3855e-04
Validation prc-auc = 0.292582
Epoch 185
Validation prc-auc = 0.290219
Epoch 186
Validation prc-auc = 0.288092
Epoch 187
Validation prc-auc = 0.297986
Epoch 188
Validation prc-auc = 0.301347
Epoch 189
Loss = 1.4188e+00, PNorm = 80.5714, GNorm = 233.5633, lr_0 = 7.3224e-04
Validation prc-auc = 0.311264
Epoch 190
Validation prc-auc = 0.338030
Epoch 191
Validation prc-auc = 0.334092
Epoch 192
Validation prc-auc = 0.355132
Epoch 193
Validation prc-auc = 0.358291
Epoch 194
Loss = 1.7753e+00, PNorm = 80.7786, GNorm = 129.3430, lr_0 = 7.2598e-04
Validation prc-auc = 0.346978
Epoch 195
Validation prc-auc = 0.250944
Epoch 196
Validation prc-auc = 0.348822
Epoch 197
Validation prc-auc = 0.325351
Epoch 198
Validation prc-auc = 0.332212
Epoch 199
Loss = 6.7980e-01, PNorm = 81.1015, GNorm = 296.5925, lr_0 = 7.1977e-04
Validation prc-auc = 0.339646
Epoch 200
Validation prc-auc = 0.362371
Epoch 201
Validation prc-auc = 0.314468
Epoch 202
Validation prc-auc = 0.304640
Epoch 203
Validation prc-auc = 0.339898
Epoch 204
Loss = 3.3148e-01, PNorm = 81.3570, GNorm = 143.8884, lr_0 = 7.1362e-04
Validation prc-auc = 0.359637
Epoch 205
Validation prc-auc = 0.358070
Epoch 206
Validation prc-auc = 0.367847
Epoch 207
Validation prc-auc = 0.319704
Epoch 208
Validation prc-auc = 0.283364
Epoch 209
Loss = 8.5236e-01, PNorm = 81.6201, GNorm = 82.9140, lr_0 = 7.0752e-04
Validation prc-auc = 0.338392
Epoch 210
Validation prc-auc = 0.356975
Epoch 211
Validation prc-auc = 0.374163
Epoch 212
Validation prc-auc = 0.306131
Epoch 213
Validation prc-auc = 0.253028
Epoch 214
Loss = 1.1432e+00, PNorm = 81.7436, GNorm = 767.4588, lr_0 = 7.0147e-04
Validation prc-auc = 0.286016
Epoch 215
Validation prc-auc = 0.408731
Epoch 216
Validation prc-auc = 0.400707
Epoch 217
Validation prc-auc = 0.382983
Epoch 218
Validation prc-auc = 0.395710
Epoch 219
Loss = 2.8997e-01, PNorm = 81.9483, GNorm = 60.0092, lr_0 = 6.9548e-04
Validation prc-auc = 0.373749
Epoch 220
Validation prc-auc = 0.389237
Epoch 221
Validation prc-auc = 0.410693
Epoch 222
Validation prc-auc = 0.395012
Epoch 223
Validation prc-auc = 0.382975
Epoch 224
Loss = 7.0729e-01, PNorm = 82.2895, GNorm = 156.4811, lr_0 = 6.8953e-04
Validation prc-auc = 0.405716
Epoch 225
Validation prc-auc = 0.361529
Epoch 226
Validation prc-auc = 0.359401
Epoch 227
Validation prc-auc = 0.359142
Epoch 228
Validation prc-auc = 0.336729
Epoch 229
Loss = 2.1439e-01, PNorm = 82.6122, GNorm = 0.2869, lr_0 = 6.8364e-04
Validation prc-auc = 0.307239
Epoch 230
Validation prc-auc = 0.180745
Epoch 231
Validation prc-auc = 0.243292
Epoch 232
Validation prc-auc = 0.344496
Epoch 233
Validation prc-auc = 0.354153
Epoch 234
Loss = 1.5325e+00, PNorm = 82.7736, GNorm = 372.8722, lr_0 = 6.7779e-04
Validation prc-auc = 0.353251
Epoch 235
Validation prc-auc = 0.308342
Epoch 236
Validation prc-auc = 0.260336
Epoch 237
Validation prc-auc = 0.290900
Epoch 238
Validation prc-auc = 0.312914
Epoch 239
Loss = 4.7871e-01, PNorm = 82.9780, GNorm = 116.4969, lr_0 = 6.7200e-04
Validation prc-auc = 0.298195
Epoch 240
Validation prc-auc = 0.300448
Epoch 241
Validation prc-auc = 0.346936
Epoch 242
Validation prc-auc = 0.387614
Epoch 243
Validation prc-auc = 0.370762
Epoch 244
Loss = 3.5286e-01, PNorm = 83.2184, GNorm = 329.5075, lr_0 = 6.6625e-04
Validation prc-auc = 0.351134
Epoch 245
Validation prc-auc = 0.273273
Epoch 246
Validation prc-auc = 0.243832
Epoch 247
Validation prc-auc = 0.336950
Epoch 248
Validation prc-auc = 0.401692
Epoch 249
Loss = 8.1481e-02, PNorm = 83.4019, GNorm = 0.0071, lr_0 = 6.6056e-04
Validation prc-auc = 0.389265
Epoch 250
Validation prc-auc = 0.393630
Epoch 251
Validation prc-auc = 0.395959
Epoch 252
Validation prc-auc = 0.409633
Epoch 253
Validation prc-auc = 0.424648
Epoch 254
Loss = 3.5569e-01, PNorm = 83.5817, GNorm = 232.3271, lr_0 = 6.5491e-04
Validation prc-auc = 0.369606
Epoch 255
Validation prc-auc = 0.303854
Epoch 256
Validation prc-auc = 0.262370
Epoch 257
Validation prc-auc = 0.317034
Epoch 258
Validation prc-auc = 0.351388
Epoch 259
Loss = 4.6197e-03, PNorm = 83.7716, GNorm = 9.7019, lr_0 = 6.4931e-04
Validation prc-auc = 0.393468
Epoch 260
Validation prc-auc = 0.365093
Epoch 261
Validation prc-auc = 0.373023
Epoch 262
Validation prc-auc = 0.205965
Epoch 263
Validation prc-auc = 0.166161
Epoch 264
Loss = 1.6950e+00, PNorm = 83.9179, GNorm = 203.6252, lr_0 = 6.4376e-04
Validation prc-auc = 0.260934
Epoch 265
Validation prc-auc = 0.367144
Epoch 266
Validation prc-auc = 0.388808
Epoch 267
Validation prc-auc = 0.382154
Epoch 268
Validation prc-auc = 0.401637
Epoch 269
Loss = 1.3667e+00, PNorm = 84.1389, GNorm = 80.0867, lr_0 = 6.3826e-04
Validation prc-auc = 0.435201
Epoch 270
Validation prc-auc = 0.419295
Epoch 271
Validation prc-auc = 0.396278
Epoch 272
Validation prc-auc = 0.397425
Epoch 273
Validation prc-auc = 0.414667
Epoch 274
Loss = 3.7229e-01, PNorm = 84.3053, GNorm = 190.7588, lr_0 = 6.3280e-04
Validation prc-auc = 0.412959
Epoch 275
Validation prc-auc = 0.391332
Epoch 276
Validation prc-auc = 0.393833
Epoch 277
Validation prc-auc = 0.374610
Epoch 278
Validation prc-auc = 0.348398
Epoch 279
Loss = 1.5775e-01, PNorm = 84.3993, GNorm = 203.3747, lr_0 = 6.2739e-04
Validation prc-auc = 0.362741
Epoch 280
Validation prc-auc = 0.338608
Epoch 281
Validation prc-auc = 0.333080
Epoch 282
Validation prc-auc = 0.364037
Epoch 283
Validation prc-auc = 0.343045
Epoch 284
Loss = 7.7826e-02, PNorm = 84.4603, GNorm = 0.0056, lr_0 = 6.2203e-04
Validation prc-auc = 0.291524
Epoch 285
Validation prc-auc = 0.331084
Epoch 286
Validation prc-auc = 0.356927
Epoch 287
Validation prc-auc = 0.376013
Epoch 288
Validation prc-auc = 0.402912
Epoch 289
Loss = 2.9125e-01, PNorm = 84.5969, GNorm = 133.4271, lr_0 = 6.1671e-04
Validation prc-auc = 0.421415
Epoch 290
Validation prc-auc = 0.430652
Epoch 291
Validation prc-auc = 0.388987
Epoch 292
Validation prc-auc = 0.410529
Epoch 293
Validation prc-auc = 0.429689
Epoch 294
Loss = 1.8227e-01, PNorm = 84.7298, GNorm = 112.2247, lr_0 = 6.1144e-04
Validation prc-auc = 0.442904
Epoch 295
Validation prc-auc = 0.442528
Epoch 296
Validation prc-auc = 0.443615
Epoch 297
Validation prc-auc = 0.427920
Epoch 298
Validation prc-auc = 0.410587
Epoch 299
Loss = 1.7468e-01, PNorm = 84.8213, GNorm = 235.6822, lr_0 = 6.0621e-04
Validation prc-auc = 0.428312
Model 0 best validation prc-auc = 0.453296 on epoch 4
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427548
Ensemble test prc-auc = 0.427548
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.441734
Epoch 1
Validation prc-auc = 0.288538
Epoch 2
Validation prc-auc = 0.341233
Epoch 3
Validation prc-auc = 0.370081
Epoch 4
Loss = 3.7021e+01, PNorm = 67.4928, GNorm = 935.5231, lr_0 = 6.5000e-04
Validation prc-auc = 0.375709
Epoch 5
Validation prc-auc = 0.348731
Epoch 6
Validation prc-auc = 0.351585
Epoch 7
Validation prc-auc = 0.322256
Epoch 8
Validation prc-auc = 0.331587
Epoch 9
Loss = 2.4270e+01, PNorm = 67.8479, GNorm = 427.5103, lr_0 = 9.9743e-04
Validation prc-auc = 0.354342
Epoch 10
Validation prc-auc = 0.366317
Epoch 11
Validation prc-auc = 0.380174
Epoch 12
Validation prc-auc = 0.409841
Epoch 13
Validation prc-auc = 0.411453
Epoch 14
Loss = 2.4534e+01, PNorm = 68.1822, GNorm = 448.0145, lr_0 = 9.8890e-04
Validation prc-auc = 0.399492
Epoch 15
Validation prc-auc = 0.411033
Epoch 16
Validation prc-auc = 0.415505
Epoch 17
Validation prc-auc = 0.421493
Epoch 18
Validation prc-auc = 0.396376
Epoch 19
Loss = 1.8046e+01, PNorm = 68.5288, GNorm = 236.2791, lr_0 = 9.8045e-04
Validation prc-auc = 0.414040
Epoch 20
Validation prc-auc = 0.400642
Epoch 21
Validation prc-auc = 0.417365
Epoch 22
Validation prc-auc = 0.381238
Epoch 23
Validation prc-auc = 0.362794
Epoch 24
Loss = 1.2841e+01, PNorm = 68.8407, GNorm = 907.2483, lr_0 = 9.7207e-04
Validation prc-auc = 0.381963
Epoch 25
Validation prc-auc = 0.427487
Epoch 26
Validation prc-auc = 0.359646
Epoch 27
Validation prc-auc = 0.403743
Epoch 28
Validation prc-auc = 0.401075
Epoch 29
Loss = 1.0683e+01, PNorm = 69.1425, GNorm = 189.5249, lr_0 = 9.6376e-04
Validation prc-auc = 0.383305
Epoch 30
Validation prc-auc = 0.382802
Epoch 31
Validation prc-auc = 0.412880
Epoch 32
Validation prc-auc = 0.396860
Epoch 33
Validation prc-auc = 0.391856
Epoch 34
Loss = 8.6109e+00, PNorm = 69.4030, GNorm = 685.5023, lr_0 = 9.5552e-04
Validation prc-auc = 0.396149
Epoch 35
Validation prc-auc = 0.384490
Epoch 36
Validation prc-auc = 0.393621
Epoch 37
Validation prc-auc = 0.402852
Epoch 38
Validation prc-auc = 0.407990
Epoch 39
Loss = 1.3612e+01, PNorm = 69.6258, GNorm = 770.3527, lr_0 = 9.4735e-04
Validation prc-auc = 0.408276
Epoch 40
Validation prc-auc = 0.379119
Epoch 41
Validation prc-auc = 0.378155
Epoch 42
Validation prc-auc = 0.376586
Epoch 43
Validation prc-auc = 0.378031
Epoch 44
Loss = 1.0571e+01, PNorm = 69.8972, GNorm = 232.3513, lr_0 = 9.3925e-04
Validation prc-auc = 0.374039
Epoch 45
Validation prc-auc = 0.354154
Epoch 46
Validation prc-auc = 0.302469
Epoch 47
Validation prc-auc = 0.297181
Epoch 48
Validation prc-auc = 0.264395
Epoch 49
Loss = 7.5770e+00, PNorm = 70.2789, GNorm = 193.0116, lr_0 = 9.3122e-04
Validation prc-auc = 0.321355
Epoch 50
Validation prc-auc = 0.369446
Epoch 51
Validation prc-auc = 0.370584
Epoch 52
Validation prc-auc = 0.265390
Epoch 53
Validation prc-auc = 0.291130
Epoch 54
Loss = 4.7676e+00, PNorm = 70.6098, GNorm = 507.6758, lr_0 = 9.2326e-04
Validation prc-auc = 0.368555
Epoch 55
Validation prc-auc = 0.359888
Epoch 56
Validation prc-auc = 0.238599
Epoch 57
Validation prc-auc = 0.231685
Epoch 58
Validation prc-auc = 0.235982
Epoch 59
Loss = 1.0015e+01, PNorm = 70.9926, GNorm = 146.9100, lr_0 = 9.1537e-04
Validation prc-auc = 0.259053
Epoch 60
Validation prc-auc = 0.338335
Epoch 61
Validation prc-auc = 0.329624
Epoch 62
Validation prc-auc = 0.330052
Epoch 63
Validation prc-auc = 0.280583
Epoch 64
Loss = 8.3649e+00, PNorm = 71.3390, GNorm = 507.9717, lr_0 = 9.0754e-04
Validation prc-auc = 0.252964
Epoch 65
Validation prc-auc = 0.218457
Epoch 66
Validation prc-auc = 0.263271
Epoch 67
Validation prc-auc = 0.335578
Epoch 68
Validation prc-auc = 0.355992
Epoch 69
Loss = 2.9410e+00, PNorm = 71.7546, GNorm = 214.1256, lr_0 = 8.9978e-04
Validation prc-auc = 0.393648
Epoch 70
Validation prc-auc = 0.415410
Epoch 71
Validation prc-auc = 0.362840
Epoch 72
Validation prc-auc = 0.421219
Epoch 73
Validation prc-auc = 0.424944
Epoch 74
Loss = 5.3925e+00, PNorm = 72.1752, GNorm = 718.9686, lr_0 = 8.9209e-04
Validation prc-auc = 0.411341
Epoch 75
Validation prc-auc = 0.398139
Epoch 76
Validation prc-auc = 0.394225
Epoch 77
Validation prc-auc = 0.373505
Epoch 78
Validation prc-auc = 0.363384
Epoch 79
Loss = 4.8463e+00, PNorm = 72.5438, GNorm = 250.5956, lr_0 = 8.8447e-04
Validation prc-auc = 0.305356
Epoch 80
Validation prc-auc = 0.328626
Epoch 81
Validation prc-auc = 0.301046
Epoch 82
Validation prc-auc = 0.232779
Epoch 83
Validation prc-auc = 0.218068
Epoch 84
Loss = 5.0601e+00, PNorm = 72.8432, GNorm = 195.7215, lr_0 = 8.7691e-04
Validation prc-auc = 0.212097
Epoch 85
Validation prc-auc = 0.214786
Epoch 86
Validation prc-auc = 0.215418
Epoch 87
Validation prc-auc = 0.230642
Epoch 88
Validation prc-auc = 0.246821
Epoch 89
Loss = 3.4750e+00, PNorm = 73.0689, GNorm = 501.9466, lr_0 = 8.6941e-04
Validation prc-auc = 0.290472
Epoch 90
Validation prc-auc = 0.337054
Epoch 91
Validation prc-auc = 0.362839
Epoch 92
Validation prc-auc = 0.358326
Epoch 93
Validation prc-auc = 0.369153
Epoch 94
Loss = 4.5947e+00, PNorm = 73.4220, GNorm = 348.6126, lr_0 = 8.6198e-04
Validation prc-auc = 0.415048
Epoch 95
Validation prc-auc = 0.352060
Epoch 96
Validation prc-auc = 0.291764
Epoch 97
Validation prc-auc = 0.284092
Epoch 98
Validation prc-auc = 0.338310
Epoch 99
Loss = 5.6714e+00, PNorm = 73.7195, GNorm = 1433.8770, lr_0 = 8.5461e-04
Validation prc-auc = 0.273521
Epoch 100
Validation prc-auc = 0.200993
Epoch 101
Validation prc-auc = 0.196431
Epoch 102
Validation prc-auc = 0.247877
Epoch 103
Validation prc-auc = 0.339092
Epoch 104
Loss = 4.8421e+00, PNorm = 73.9625, GNorm = 546.0180, lr_0 = 8.4730e-04
Validation prc-auc = 0.373396
Epoch 105
Validation prc-auc = 0.360963
Epoch 106
Validation prc-auc = 0.292714
Epoch 107
Validation prc-auc = 0.272122
Epoch 108
Validation prc-auc = 0.277340
Epoch 109
Loss = 5.5882e+00, PNorm = 74.2685, GNorm = 347.2913, lr_0 = 8.4006e-04
Validation prc-auc = 0.326772
Epoch 110
Validation prc-auc = 0.406511
Epoch 111
Validation prc-auc = 0.382451
Epoch 112
Validation prc-auc = 0.329678
Epoch 113
Validation prc-auc = 0.262420
Epoch 114
Loss = 4.1339e+00, PNorm = 74.5861, GNorm = 835.0414, lr_0 = 8.3288e-04
Validation prc-auc = 0.241110
Epoch 115
Validation prc-auc = 0.274540
Epoch 116
Validation prc-auc = 0.215507
Epoch 117
Validation prc-auc = 0.200281
Epoch 118
Validation prc-auc = 0.211684
Epoch 119
Loss = 3.1491e+00, PNorm = 74.8178, GNorm = 261.4809, lr_0 = 8.2576e-04
Validation prc-auc = 0.251505
Epoch 120
Validation prc-auc = 0.319043
Epoch 121
Validation prc-auc = 0.223011
Epoch 122
Validation prc-auc = 0.235267
Epoch 123
Validation prc-auc = 0.345373
Epoch 124
Loss = 1.2836e+00, PNorm = 75.1121, GNorm = 190.7113, lr_0 = 8.1870e-04
Validation prc-auc = 0.350997
Epoch 125
Validation prc-auc = 0.347181
Epoch 126
Validation prc-auc = 0.260968
Epoch 127
Validation prc-auc = 0.259614
Epoch 128
Validation prc-auc = 0.342954
Epoch 129
Loss = 1.8227e+00, PNorm = 75.3836, GNorm = 300.8556, lr_0 = 8.1170e-04
Validation prc-auc = 0.342670
Epoch 130
Validation prc-auc = 0.302315
Epoch 131
Validation prc-auc = 0.305029
Epoch 132
Validation prc-auc = 0.296063
Epoch 133
Validation prc-auc = 0.291008
Epoch 134
Loss = 9.0834e-01, PNorm = 75.6737, GNorm = 183.9107, lr_0 = 8.0476e-04
Validation prc-auc = 0.258766
Epoch 135
Validation prc-auc = 0.331418
Epoch 136
Validation prc-auc = 0.338263
Epoch 137
Validation prc-auc = 0.324834
Epoch 138
Validation prc-auc = 0.244751
Epoch 139
Loss = 3.3516e+00, PNorm = 75.8944, GNorm = 384.8228, lr_0 = 7.9788e-04
Validation prc-auc = 0.245359
Epoch 140
Validation prc-auc = 0.221241
Epoch 141
Validation prc-auc = 0.202662
Epoch 142
Validation prc-auc = 0.205923
Epoch 143
Validation prc-auc = 0.204226
Epoch 144
Loss = 1.4228e+00, PNorm = 76.1354, GNorm = 191.2407, lr_0 = 7.9106e-04
Validation prc-auc = 0.186220
Epoch 145
Validation prc-auc = 0.171629
Epoch 146
Validation prc-auc = 0.167047
Epoch 147
Validation prc-auc = 0.172614
Epoch 148
Validation prc-auc = 0.176651
Epoch 149
Loss = 1.1313e+00, PNorm = 76.3520, GNorm = 161.0491, lr_0 = 7.8430e-04
Validation prc-auc = 0.184504
Epoch 150
Validation prc-auc = 0.224643
Epoch 151
Validation prc-auc = 0.306125
Epoch 152
Validation prc-auc = 0.308467
Epoch 153
Validation prc-auc = 0.305853
Epoch 154
Loss = 2.4346e+00, PNorm = 76.5544, GNorm = 158.0699, lr_0 = 7.7759e-04
Validation prc-auc = 0.211896
Epoch 155
Validation prc-auc = 0.172633
Epoch 156
Validation prc-auc = 0.189302
Epoch 157
Validation prc-auc = 0.312140
Epoch 158
Validation prc-auc = 0.372300
Epoch 159
Loss = 2.3353e+00, PNorm = 76.8047, GNorm = 326.7954, lr_0 = 7.7095e-04
Validation prc-auc = 0.210316
Epoch 160
Validation prc-auc = 0.167572
Epoch 161
Validation prc-auc = 0.160657
Epoch 162
Validation prc-auc = 0.201315
Epoch 163
Validation prc-auc = 0.209960
Epoch 164
Loss = 1.2463e+00, PNorm = 77.0198, GNorm = 560.3161, lr_0 = 7.6436e-04
Validation prc-auc = 0.214688
Epoch 165
Validation prc-auc = 0.212357
Epoch 166
Validation prc-auc = 0.205636
Epoch 167
Validation prc-auc = 0.212802
Epoch 168
Validation prc-auc = 0.228623
Epoch 169
Loss = 9.5384e-01, PNorm = 77.2583, GNorm = 96.8939, lr_0 = 7.5782e-04
Validation prc-auc = 0.268331
Epoch 170
Validation prc-auc = 0.207299
Epoch 171
Validation prc-auc = 0.182606
Epoch 172
Validation prc-auc = 0.178929
Epoch 173
Validation prc-auc = 0.172377
Epoch 174
Loss = 6.3667e-01, PNorm = 77.4182, GNorm = 131.3790, lr_0 = 7.5134e-04
Validation prc-auc = 0.168532
Epoch 175
Validation prc-auc = 0.164389
Epoch 176
Validation prc-auc = 0.163882
Epoch 177
Validation prc-auc = 0.163229
Epoch 178
Validation prc-auc = 0.171751
Epoch 179
Loss = 4.9965e-01, PNorm = 77.7311, GNorm = 35.5662, lr_0 = 7.4492e-04
Validation prc-auc = 0.177716
Epoch 180
Validation prc-auc = 0.177186
Epoch 181
Validation prc-auc = 0.180696
Epoch 182
Validation prc-auc = 0.192246
Epoch 183
Validation prc-auc = 0.219231
Epoch 184
Loss = 9.8274e-01, PNorm = 78.0025, GNorm = 78.0906, lr_0 = 7.3855e-04
Validation prc-auc = 0.248605
Epoch 185
Validation prc-auc = 0.268975
Epoch 186
Validation prc-auc = 0.340485
Epoch 187
Validation prc-auc = 0.273551
Epoch 188
Validation prc-auc = 0.259677
Epoch 189
Loss = 6.8305e-01, PNorm = 78.2662, GNorm = 277.6986, lr_0 = 7.3224e-04
Validation prc-auc = 0.243070
Epoch 190
Validation prc-auc = 0.319002
Epoch 191
Validation prc-auc = 0.313488
Epoch 192
Validation prc-auc = 0.238766
Epoch 193
Validation prc-auc = 0.242669
Epoch 194
Loss = 1.1200e+00, PNorm = 78.5043, GNorm = 184.3508, lr_0 = 7.2598e-04
Validation prc-auc = 0.235637
Epoch 195
Validation prc-auc = 0.328454
Epoch 196
Validation prc-auc = 0.368030
Epoch 197
Validation prc-auc = 0.386235
Epoch 198
Validation prc-auc = 0.298562
Epoch 199
Loss = 3.8533e-01, PNorm = 78.7769, GNorm = 224.3262, lr_0 = 7.1977e-04
Validation prc-auc = 0.177439
Epoch 200
Validation prc-auc = 0.145267
Epoch 201
Validation prc-auc = 0.220989
Epoch 202
Validation prc-auc = 0.273197
Epoch 203
Validation prc-auc = 0.296713
Epoch 204
Loss = 4.8444e-01, PNorm = 79.0951, GNorm = 297.1008, lr_0 = 7.1362e-04
Validation prc-auc = 0.302126
Epoch 205
Validation prc-auc = 0.252888
Epoch 206
Validation prc-auc = 0.253687
Epoch 207
Validation prc-auc = 0.250831
Epoch 208
Validation prc-auc = 0.260984
Epoch 209
Loss = 2.9731e-01, PNorm = 79.3933, GNorm = 171.4624, lr_0 = 7.0752e-04
Validation prc-auc = 0.251737
Epoch 210
Validation prc-auc = 0.250121
Epoch 211
Validation prc-auc = 0.315864
Epoch 212
Validation prc-auc = 0.385816
Epoch 213
Validation prc-auc = 0.388243
Epoch 214
Loss = 7.9221e-01, PNorm = 79.6107, GNorm = 95.1645, lr_0 = 7.0147e-04
Validation prc-auc = 0.223864
Epoch 215
Validation prc-auc = 0.343286
Epoch 216
Validation prc-auc = 0.394309
Epoch 217
Validation prc-auc = 0.336358
Epoch 218
Validation prc-auc = 0.295667
Epoch 219
Loss = 2.8090e-01, PNorm = 79.7905, GNorm = 154.1716, lr_0 = 6.9548e-04
Validation prc-auc = 0.303609
Epoch 220
Validation prc-auc = 0.246121
Epoch 221
Validation prc-auc = 0.202618
Epoch 222
Validation prc-auc = 0.259907
Epoch 223
Validation prc-auc = 0.230056
Epoch 224
Loss = 1.0503e+00, PNorm = 80.0769, GNorm = 301.5222, lr_0 = 6.8953e-04
Validation prc-auc = 0.251897
Epoch 225
Validation prc-auc = 0.275805
Epoch 226
Validation prc-auc = 0.279284
Epoch 227
Validation prc-auc = 0.165633
Epoch 228
Validation prc-auc = 0.166660
Epoch 229
Loss = 5.2733e-01, PNorm = 80.3169, GNorm = 293.6902, lr_0 = 6.8364e-04
Validation prc-auc = 0.321141
Epoch 230
Validation prc-auc = 0.416121
Epoch 231
Validation prc-auc = 0.259159
Epoch 232
Validation prc-auc = 0.140968
Epoch 233
Validation prc-auc = 0.128934
Epoch 234
Loss = 1.4924e-01, PNorm = 80.5281, GNorm = 278.0797, lr_0 = 6.7779e-04
Validation prc-auc = 0.132845
Epoch 235
Validation prc-auc = 0.140940
Epoch 236
Validation prc-auc = 0.141464
Epoch 237
Validation prc-auc = 0.135885
Epoch 238
Validation prc-auc = 0.140732
Epoch 239
Loss = 6.1913e-01, PNorm = 80.7760, GNorm = 296.0970, lr_0 = 6.7200e-04
Validation prc-auc = 0.147310
Epoch 240
Validation prc-auc = 0.148564
Epoch 241
Validation prc-auc = 0.151814
Epoch 242
Validation prc-auc = 0.156998
Epoch 243
Validation prc-auc = 0.185471
Epoch 244
Loss = 1.2632e+00, PNorm = 81.0340, GNorm = 203.1737, lr_0 = 6.6625e-04
Validation prc-auc = 0.156466
Epoch 245
Validation prc-auc = 0.179446
Epoch 246
Validation prc-auc = 0.179269
Epoch 247
Validation prc-auc = 0.170553
Epoch 248
Validation prc-auc = 0.206833
Epoch 249
Loss = 2.6957e-01, PNorm = 81.2502, GNorm = 19.3902, lr_0 = 6.6056e-04
Validation prc-auc = 0.176032
Epoch 250
Validation prc-auc = 0.179710
Epoch 251
Validation prc-auc = 0.186261
Epoch 252
Validation prc-auc = 0.172190
Epoch 253
Validation prc-auc = 0.150421
Epoch 254
Loss = 3.3635e-01, PNorm = 81.4130, GNorm = 136.3416, lr_0 = 6.5491e-04
Validation prc-auc = 0.148101
Epoch 255
Validation prc-auc = 0.142872
Epoch 256
Validation prc-auc = 0.146224
Epoch 257
Validation prc-auc = 0.178902
Epoch 258
Validation prc-auc = 0.185271
Epoch 259
Loss = 4.3599e-02, PNorm = 81.6169, GNorm = 53.5056, lr_0 = 6.4931e-04
Validation prc-auc = 0.200920
Epoch 260
Validation prc-auc = 0.192410
Epoch 261
Validation prc-auc = 0.172463
Epoch 262
Validation prc-auc = 0.166852
Epoch 263
Validation prc-auc = 0.211408
Epoch 264
Loss = 1.7605e-01, PNorm = 81.7660, GNorm = 36.6089, lr_0 = 6.4376e-04
Validation prc-auc = 0.283907
Epoch 265
Validation prc-auc = 0.320797
Epoch 266
Validation prc-auc = 0.227424
Epoch 267
Validation prc-auc = 0.183129
Epoch 268
Validation prc-auc = 0.169832
Epoch 269
Loss = 2.8529e-01, PNorm = 81.9249, GNorm = 285.2832, lr_0 = 6.3826e-04
Validation prc-auc = 0.191979
Epoch 270
Validation prc-auc = 0.188169
Epoch 271
Validation prc-auc = 0.181243
Epoch 272
Validation prc-auc = 0.250441
Epoch 273
Validation prc-auc = 0.246488
Epoch 274
Loss = 1.3876e-02, PNorm = 82.0508, GNorm = 8.5677, lr_0 = 6.3280e-04
Validation prc-auc = 0.252193
Epoch 275
Validation prc-auc = 0.264327
Epoch 276
Validation prc-auc = 0.268733
Epoch 277
Validation prc-auc = 0.335243
Epoch 278
Validation prc-auc = 0.276974
Epoch 279
Loss = 3.1282e-01, PNorm = 82.1453, GNorm = 209.0792, lr_0 = 6.2739e-04
Validation prc-auc = 0.173890
Epoch 280
Validation prc-auc = 0.144945
Epoch 281
Validation prc-auc = 0.130883
Epoch 282
Validation prc-auc = 0.138034
Epoch 283
Validation prc-auc = 0.166871
Epoch 284
Loss = 4.8980e-01, PNorm = 82.2872, GNorm = 267.4128, lr_0 = 6.2203e-04
Validation prc-auc = 0.132761
Epoch 285
Validation prc-auc = 0.125044
Epoch 286
Validation prc-auc = 0.120576
Epoch 287
Validation prc-auc = 0.120510
Epoch 288
Validation prc-auc = 0.132888
Epoch 289
Loss = 1.5365e-01, PNorm = 82.4562, GNorm = 125.1858, lr_0 = 6.1671e-04
Validation prc-auc = 0.208609
Epoch 290
Validation prc-auc = 0.276152
Epoch 291
Validation prc-auc = 0.230507
Epoch 292
Validation prc-auc = 0.210623
Epoch 293
Validation prc-auc = 0.213387
Epoch 294
Loss = 4.6905e-01, PNorm = 82.6173, GNorm = 148.9676, lr_0 = 6.1144e-04
Validation prc-auc = 0.203986
Epoch 295
Validation prc-auc = 0.216249
Epoch 296
Validation prc-auc = 0.249025
Epoch 297
Validation prc-auc = 0.322138
Epoch 298
Validation prc-auc = 0.224163
Epoch 299
Loss = 6.7953e-01, PNorm = 82.7989, GNorm = 0.6826, lr_0 = 6.0621e-04
Validation prc-auc = 0.195097
Model 0 best validation prc-auc = 0.441734 on epoch 0
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.464828
Ensemble test prc-auc = 0.464828
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.442375
Epoch 1
Validation prc-auc = 0.286814
Epoch 2
Validation prc-auc = 0.339945
Epoch 3
Validation prc-auc = 0.423533
Epoch 4
Loss = 2.8066e+01, PNorm = 67.4884, GNorm = 887.0348, lr_0 = 6.5000e-04
Validation prc-auc = 0.426775
Epoch 5
Validation prc-auc = 0.376388
Epoch 6
Validation prc-auc = 0.285903
Epoch 7
Validation prc-auc = 0.321603
Epoch 8
Validation prc-auc = 0.352481
Epoch 9
Loss = 2.2918e+01, PNorm = 67.8445, GNorm = 526.0880, lr_0 = 9.9743e-04
Validation prc-auc = 0.405780
Epoch 10
Validation prc-auc = 0.404451
Epoch 11
Validation prc-auc = 0.409532
Epoch 12
Validation prc-auc = 0.416947
Epoch 13
Validation prc-auc = 0.398454
Epoch 14
Loss = 2.2247e+01, PNorm = 68.1981, GNorm = 496.0372, lr_0 = 9.8890e-04
Validation prc-auc = 0.381692
Epoch 15
Validation prc-auc = 0.402808
Epoch 16
Validation prc-auc = 0.404029
Epoch 17
Validation prc-auc = 0.403950
Epoch 18
Validation prc-auc = 0.416976
Epoch 19
Loss = 1.6316e+01, PNorm = 68.5128, GNorm = 420.4300, lr_0 = 9.8045e-04
Validation prc-auc = 0.420808
Epoch 20
Validation prc-auc = 0.421870
Epoch 21
Validation prc-auc = 0.432032
Epoch 22
Validation prc-auc = 0.439521
Epoch 23
Validation prc-auc = 0.430313
Epoch 24
Loss = 1.3053e+01, PNorm = 68.8252, GNorm = 454.7538, lr_0 = 9.7207e-04
Validation prc-auc = 0.425144
Epoch 25
Validation prc-auc = 0.407610
Epoch 26
Validation prc-auc = 0.406332
Epoch 27
Validation prc-auc = 0.418249
Epoch 28
Validation prc-auc = 0.421239
Epoch 29
Loss = 1.6439e+01, PNorm = 69.1133, GNorm = 370.3224, lr_0 = 9.6376e-04
Validation prc-auc = 0.410976
Epoch 30
Validation prc-auc = 0.412510
Epoch 31
Validation prc-auc = 0.415988
Epoch 32
Validation prc-auc = 0.417157
Epoch 33
Validation prc-auc = 0.405615
Epoch 34
Loss = 9.1524e+00, PNorm = 69.4772, GNorm = 411.5345, lr_0 = 9.5552e-04
Validation prc-auc = 0.411994
Epoch 35
Validation prc-auc = 0.419100
Epoch 36
Validation prc-auc = 0.437261
Epoch 37
Validation prc-auc = 0.420898
Epoch 38
Validation prc-auc = 0.395933
Epoch 39
Loss = 1.1108e+01, PNorm = 69.8238, GNorm = 418.1381, lr_0 = 9.4735e-04
Validation prc-auc = 0.391667
Epoch 40
Validation prc-auc = 0.416021
Epoch 41
Validation prc-auc = 0.378447
Epoch 42
Validation prc-auc = 0.380033
Epoch 43
Validation prc-auc = 0.400639
Epoch 44
Loss = 1.4400e+01, PNorm = 70.1126, GNorm = 871.5916, lr_0 = 9.3925e-04
Validation prc-auc = 0.391370
Epoch 45
Validation prc-auc = 0.389298
Epoch 46
Validation prc-auc = 0.361382
Epoch 47
Validation prc-auc = 0.392435
Epoch 48
Validation prc-auc = 0.400056
Epoch 49
Loss = 1.0564e+01, PNorm = 70.5796, GNorm = 315.6373, lr_0 = 9.3122e-04
Validation prc-auc = 0.394183
Epoch 50
Validation prc-auc = 0.395402
Epoch 51
Validation prc-auc = 0.414810
Epoch 52
Validation prc-auc = 0.418197
Epoch 53
Validation prc-auc = 0.433746
Epoch 54
Loss = 9.2918e+00, PNorm = 71.0226, GNorm = 961.5779, lr_0 = 9.2326e-04
Validation prc-auc = 0.428859
Epoch 55
Validation prc-auc = 0.407684
Epoch 56
Validation prc-auc = 0.417926
Epoch 57
Validation prc-auc = 0.435803
Epoch 58
Validation prc-auc = 0.406184
Epoch 59
Loss = 7.6879e+00, PNorm = 71.5150, GNorm = 481.0694, lr_0 = 9.1537e-04
Validation prc-auc = 0.443883
Epoch 60
Validation prc-auc = 0.432706
Epoch 61
Validation prc-auc = 0.400223
Epoch 62
Validation prc-auc = 0.408359
Epoch 63
Validation prc-auc = 0.400752
Epoch 64
Loss = 5.8737e+00, PNorm = 72.0567, GNorm = 571.3780, lr_0 = 9.0754e-04
Validation prc-auc = 0.423763
Epoch 65
Validation prc-auc = 0.419284
Epoch 66
Validation prc-auc = 0.389962
Epoch 67
Validation prc-auc = 0.395846
Epoch 68
Validation prc-auc = 0.386195
Epoch 69
Loss = 7.2195e+00, PNorm = 72.4054, GNorm = 410.2081, lr_0 = 8.9978e-04
Validation prc-auc = 0.382452
Epoch 70
Validation prc-auc = 0.384754
Epoch 71
Validation prc-auc = 0.399341
Epoch 72
Validation prc-auc = 0.386821
Epoch 73
Validation prc-auc = 0.387775
Epoch 74
Loss = 5.3263e+00, PNorm = 72.7858, GNorm = 353.5460, lr_0 = 8.9209e-04
Validation prc-auc = 0.383503
Epoch 75
Validation prc-auc = 0.364864
Epoch 76
Validation prc-auc = 0.360308
Epoch 77
Validation prc-auc = 0.352742
Epoch 78
Validation prc-auc = 0.368958
Epoch 79
Loss = 5.5575e+00, PNorm = 73.1333, GNorm = 504.6144, lr_0 = 8.8447e-04
Validation prc-auc = 0.356003
Epoch 80
Validation prc-auc = 0.278036
Epoch 81
Validation prc-auc = 0.345982
Epoch 82
Validation prc-auc = 0.364966
Epoch 83
Validation prc-auc = 0.383467
Epoch 84
Loss = 3.5526e+00, PNorm = 73.3580, GNorm = 266.6228, lr_0 = 8.7691e-04
Validation prc-auc = 0.361974
Epoch 85
Validation prc-auc = 0.390174
Epoch 86
Validation prc-auc = 0.414641
Epoch 87
Validation prc-auc = 0.417544
Epoch 88
Validation prc-auc = 0.419521
Epoch 89
Loss = 7.2682e+00, PNorm = 73.7699, GNorm = 458.2782, lr_0 = 8.6941e-04
Validation prc-auc = 0.421850
Epoch 90
Validation prc-auc = 0.425314
Epoch 91
Validation prc-auc = 0.430831
Epoch 92
Validation prc-auc = 0.408293
Epoch 93
Validation prc-auc = 0.381256
Epoch 94
Loss = 4.6661e+00, PNorm = 74.1575, GNorm = 201.6253, lr_0 = 8.6198e-04
Validation prc-auc = 0.407039
Epoch 95
Validation prc-auc = 0.467616
Epoch 96
Validation prc-auc = 0.442569
Epoch 97
Validation prc-auc = 0.449901
Epoch 98
Validation prc-auc = 0.364012
Epoch 99
Loss = 3.1347e+00, PNorm = 74.5188, GNorm = 662.6530, lr_0 = 8.5461e-04
Validation prc-auc = 0.339757
Epoch 100
Validation prc-auc = 0.349116
Epoch 101
Validation prc-auc = 0.359060
Epoch 102
Validation prc-auc = 0.375521
Epoch 103
Validation prc-auc = 0.314665
Epoch 104
Loss = 3.5382e+00, PNorm = 74.8552, GNorm = 946.7160, lr_0 = 8.4730e-04
Validation prc-auc = 0.323583
Epoch 105
Validation prc-auc = 0.434445
Epoch 106
Validation prc-auc = 0.414828
Epoch 107
Validation prc-auc = 0.422200
Epoch 108
Validation prc-auc = 0.288332
Epoch 109
Loss = 4.4611e+00, PNorm = 75.3039, GNorm = 630.9482, lr_0 = 8.4006e-04
Validation prc-auc = 0.398397
Epoch 110
Validation prc-auc = 0.363692
Epoch 111
Validation prc-auc = 0.285181
Epoch 112
Validation prc-auc = 0.288345
Epoch 113
Validation prc-auc = 0.333951
Epoch 114
Loss = 2.7729e+00, PNorm = 75.6774, GNorm = 297.5137, lr_0 = 8.3288e-04
Validation prc-auc = 0.322471
Epoch 115
Validation prc-auc = 0.288552
Epoch 116
Validation prc-auc = 0.275701
Epoch 117
Validation prc-auc = 0.308019
Epoch 118
Validation prc-auc = 0.350350
Epoch 119
Loss = 2.7457e+00, PNorm = 76.0279, GNorm = 261.8871, lr_0 = 8.2576e-04
Validation prc-auc = 0.471623
Epoch 120
Validation prc-auc = 0.370724
Epoch 121
Validation prc-auc = 0.335175
Epoch 122
Validation prc-auc = 0.328411
Epoch 123
Validation prc-auc = 0.360787
Epoch 124
Loss = 1.8188e+00, PNorm = 76.4493, GNorm = 181.4062, lr_0 = 8.1870e-04
Validation prc-auc = 0.361164
Epoch 125
Validation prc-auc = 0.353980
Epoch 126
Validation prc-auc = 0.332543
Epoch 127
Validation prc-auc = 0.421297
Epoch 128
Validation prc-auc = 0.434676
Epoch 129
Loss = 3.8191e+00, PNorm = 76.8078, GNorm = 413.0863, lr_0 = 8.1170e-04
Validation prc-auc = 0.389743
Epoch 130
Validation prc-auc = 0.324342
Epoch 131
Validation prc-auc = 0.329571
Epoch 132
Validation prc-auc = 0.338260
Epoch 133
Validation prc-auc = 0.366589
Epoch 134
Loss = 4.5479e+00, PNorm = 77.2164, GNorm = 503.8188, lr_0 = 8.0476e-04
Validation prc-auc = 0.362421
Epoch 135
Validation prc-auc = 0.268788
Epoch 136
Validation prc-auc = 0.240354
Epoch 137
Validation prc-auc = 0.275930
Epoch 138
Validation prc-auc = 0.301214
Epoch 139
Loss = 2.0925e+00, PNorm = 77.5068, GNorm = 552.7437, lr_0 = 7.9788e-04
Validation prc-auc = 0.311405
Epoch 140
Validation prc-auc = 0.337958
Epoch 141
Validation prc-auc = 0.311216
Epoch 142
Validation prc-auc = 0.324448
Epoch 143
Validation prc-auc = 0.330565
Epoch 144
Loss = 4.1492e+00, PNorm = 77.9157, GNorm = 580.9160, lr_0 = 7.9106e-04
Validation prc-auc = 0.408862
Epoch 145
Validation prc-auc = 0.330093
Epoch 146
Validation prc-auc = 0.256630
Epoch 147
Validation prc-auc = 0.223825
Epoch 148
Validation prc-auc = 0.213962
Epoch 149
Loss = 2.3535e+00, PNorm = 78.2478, GNorm = 274.2231, lr_0 = 7.8430e-04
Validation prc-auc = 0.253506
Epoch 150
Validation prc-auc = 0.259152
Epoch 151
Validation prc-auc = 0.259686
Epoch 152
Validation prc-auc = 0.274075
Epoch 153
Validation prc-auc = 0.276258
Epoch 154
Loss = 2.5648e+00, PNorm = 78.6508, GNorm = 270.0575, lr_0 = 7.7759e-04
Validation prc-auc = 0.295944
Epoch 155
Validation prc-auc = 0.268987
Epoch 156
Validation prc-auc = 0.236403
Epoch 157
Validation prc-auc = 0.384017
Epoch 158
Validation prc-auc = 0.433536
Epoch 159
Loss = 1.1926e+00, PNorm = 79.0908, GNorm = 150.5976, lr_0 = 7.7095e-04
Validation prc-auc = 0.332439
Epoch 160
Validation prc-auc = 0.304212
Epoch 161
Validation prc-auc = 0.358766
Epoch 162
Validation prc-auc = 0.354704
Epoch 163
Validation prc-auc = 0.334902
Epoch 164
Loss = 2.6552e+00, PNorm = 79.5240, GNorm = 220.7459, lr_0 = 7.6436e-04
Validation prc-auc = 0.307533
Epoch 165
Validation prc-auc = 0.301041
Epoch 166
Validation prc-auc = 0.255490
Epoch 167
Validation prc-auc = 0.245354
Epoch 168
Validation prc-auc = 0.260271
Epoch 169
Loss = 1.1552e+00, PNorm = 79.9792, GNorm = 319.0300, lr_0 = 7.5782e-04
Validation prc-auc = 0.226216
Epoch 170
Validation prc-auc = 0.277109
Epoch 171
Validation prc-auc = 0.357057
Epoch 172
Validation prc-auc = 0.334315
Epoch 173
Validation prc-auc = 0.226867
Epoch 174
Loss = 1.2796e+00, PNorm = 80.2986, GNorm = 268.3878, lr_0 = 7.5134e-04
Validation prc-auc = 0.243762
Epoch 175
Validation prc-auc = 0.347911
Epoch 176
Validation prc-auc = 0.427833
Epoch 177
Validation prc-auc = 0.406193
Epoch 178
Validation prc-auc = 0.339887
Epoch 179
Loss = 1.1343e+00, PNorm = 80.6256, GNorm = 115.7975, lr_0 = 7.4492e-04
Validation prc-auc = 0.283811
Epoch 180
Validation prc-auc = 0.234741
Epoch 181
Validation prc-auc = 0.245121
Epoch 182
Validation prc-auc = 0.230054
Epoch 183
Validation prc-auc = 0.219625
Epoch 184
Loss = 4.1083e-01, PNorm = 80.8991, GNorm = 307.1937, lr_0 = 7.3855e-04
Validation prc-auc = 0.217876
Epoch 185
Validation prc-auc = 0.232511
Epoch 186
Validation prc-auc = 0.241504
Epoch 187
Validation prc-auc = 0.272735
Epoch 188
Validation prc-auc = 0.294096
Epoch 189
Loss = 9.1158e-01, PNorm = 81.1754, GNorm = 609.6921, lr_0 = 7.3224e-04
Validation prc-auc = 0.353018
Epoch 190
Validation prc-auc = 0.359037
Epoch 191
Validation prc-auc = 0.318924
Epoch 192
Validation prc-auc = 0.252277
Epoch 193
Validation prc-auc = 0.288531
Epoch 194
Loss = 7.6513e-01, PNorm = 81.3994, GNorm = 0.0001, lr_0 = 7.2598e-04
Validation prc-auc = 0.273758
Epoch 195
Validation prc-auc = 0.260831
Epoch 196
Validation prc-auc = 0.228057
Epoch 197
Validation prc-auc = 0.202571
Epoch 198
Validation prc-auc = 0.214951
Epoch 199
Loss = 1.6166e+00, PNorm = 81.5489, GNorm = 387.6025, lr_0 = 7.1977e-04
Validation prc-auc = 0.273591
Epoch 200
Validation prc-auc = 0.343345
Epoch 201
Validation prc-auc = 0.300499
Epoch 202
Validation prc-auc = 0.254034
Epoch 203
Validation prc-auc = 0.202567
Epoch 204
Loss = 8.9054e-01, PNorm = 81.7362, GNorm = 149.6189, lr_0 = 7.1362e-04
Validation prc-auc = 0.226148
Epoch 205
Validation prc-auc = 0.220930
Epoch 206
Validation prc-auc = 0.215452
Epoch 207
Validation prc-auc = 0.220900
Epoch 208
Validation prc-auc = 0.223525
Epoch 209
Loss = 5.9994e-01, PNorm = 81.8996, GNorm = 316.6667, lr_0 = 7.0752e-04
Validation prc-auc = 0.221632
Epoch 210
Validation prc-auc = 0.229333
Epoch 211
Validation prc-auc = 0.261229
Epoch 212
Validation prc-auc = 0.236489
Epoch 213
Validation prc-auc = 0.249555
Epoch 214
Loss = 5.6267e-01, PNorm = 82.1182, GNorm = 373.8294, lr_0 = 7.0147e-04
Validation prc-auc = 0.248815
Epoch 215
Validation prc-auc = 0.239894
Epoch 216
Validation prc-auc = 0.249216
Epoch 217
Validation prc-auc = 0.270136
Epoch 218
Validation prc-auc = 0.312461
Epoch 219
Loss = 6.2054e-01, PNorm = 82.3533, GNorm = 70.7259, lr_0 = 6.9548e-04
Validation prc-auc = 0.260131
Epoch 220
Validation prc-auc = 0.208113
Epoch 221
Validation prc-auc = 0.250763
Epoch 222
Validation prc-auc = 0.385811
Epoch 223
Validation prc-auc = 0.450602
Epoch 224
Loss = 1.4227e-01, PNorm = 82.5151, GNorm = 82.1303, lr_0 = 6.8953e-04
Validation prc-auc = 0.452954
Epoch 225
Validation prc-auc = 0.461571
Epoch 226
Validation prc-auc = 0.373574
Epoch 227
Validation prc-auc = 0.341811
Epoch 228
Validation prc-auc = 0.354342
Epoch 229
Loss = 5.3516e-01, PNorm = 82.7568, GNorm = 113.6475, lr_0 = 6.8364e-04
Validation prc-auc = 0.379940
Epoch 230
Validation prc-auc = 0.419651
Epoch 231
Validation prc-auc = 0.327287
Epoch 232
Validation prc-auc = 0.327098
Epoch 233
Validation prc-auc = 0.242076
Epoch 234
Loss = 3.3873e-01, PNorm = 82.9807, GNorm = 18.7993, lr_0 = 6.7779e-04
Validation prc-auc = 0.200403
Epoch 235
Validation prc-auc = 0.202042
Epoch 236
Validation prc-auc = 0.212634
Epoch 237
Validation prc-auc = 0.212105
Epoch 238
Validation prc-auc = 0.242405
Epoch 239
Loss = 8.7323e-01, PNorm = 83.1540, GNorm = 288.9233, lr_0 = 6.7200e-04
Validation prc-auc = 0.387386
Epoch 240
Validation prc-auc = 0.367714
Epoch 241
Validation prc-auc = 0.349377
Epoch 242
Validation prc-auc = 0.273700
Epoch 243
Validation prc-auc = 0.270078
Epoch 244
Loss = 3.4655e-01, PNorm = 83.3321, GNorm = 190.5410, lr_0 = 6.6625e-04
Validation prc-auc = 0.312338
Epoch 245
Validation prc-auc = 0.352460
Epoch 246
Validation prc-auc = 0.281426
Epoch 247
Validation prc-auc = 0.235380
Epoch 248
Validation prc-auc = 0.220241
Epoch 249
Loss = 6.7225e-01, PNorm = 83.5624, GNorm = 315.1280, lr_0 = 6.6056e-04
Validation prc-auc = 0.244980
Epoch 250
Validation prc-auc = 0.258574
Epoch 251
Validation prc-auc = 0.249958
Epoch 252
Validation prc-auc = 0.265475
Epoch 253
Validation prc-auc = 0.395273
Epoch 254
Loss = 1.3024e-03, PNorm = 83.7631, GNorm = 0.0015, lr_0 = 6.5491e-04
Validation prc-auc = 0.437409
Epoch 255
Validation prc-auc = 0.448180
Epoch 256
Validation prc-auc = 0.460875
Epoch 257
Validation prc-auc = 0.475652
Epoch 258
Validation prc-auc = 0.437017
Epoch 259
Loss = 1.7876e+00, PNorm = 83.9484, GNorm = 176.4258, lr_0 = 6.4931e-04
Validation prc-auc = 0.355860
Epoch 260
Validation prc-auc = 0.307597
Epoch 261
Validation prc-auc = 0.356341
Epoch 262
Validation prc-auc = 0.323304
Epoch 263
Validation prc-auc = 0.306045
Epoch 264
Loss = 1.7991e-01, PNorm = 84.1866, GNorm = 43.7524, lr_0 = 6.4376e-04
Validation prc-auc = 0.323382
Epoch 265
Validation prc-auc = 0.291470
Epoch 266
Validation prc-auc = 0.277192
Epoch 267
Validation prc-auc = 0.310870
Epoch 268
Validation prc-auc = 0.350675
Epoch 269
Loss = 2.0383e-01, PNorm = 84.4019, GNorm = 0.9680, lr_0 = 6.3826e-04
Validation prc-auc = 0.361284
Epoch 270
Validation prc-auc = 0.370471
Epoch 271
Validation prc-auc = 0.397383
Epoch 272
Validation prc-auc = 0.406110
Epoch 273
Validation prc-auc = 0.405731
Epoch 274
Loss = 5.1500e-01, PNorm = 84.5810, GNorm = 115.7091, lr_0 = 6.3280e-04
Validation prc-auc = 0.421020
Epoch 275
Validation prc-auc = 0.415464
Epoch 276
Validation prc-auc = 0.363154
Epoch 277
Validation prc-auc = 0.367711
Epoch 278
Validation prc-auc = 0.343156
Epoch 279
Loss = 3.1359e-01, PNorm = 84.7125, GNorm = 151.2633, lr_0 = 6.2739e-04
Validation prc-auc = 0.317862
Epoch 280
Validation prc-auc = 0.315779
Epoch 281
Validation prc-auc = 0.321259
Epoch 282
Validation prc-auc = 0.352677
Epoch 283
Validation prc-auc = 0.422108
Epoch 284
Loss = 1.1235e+00, PNorm = 84.8320, GNorm = 185.9825, lr_0 = 6.2203e-04
Validation prc-auc = 0.342785
Epoch 285
Validation prc-auc = 0.321602
Epoch 286
Validation prc-auc = 0.253533
Epoch 287
Validation prc-auc = 0.208687
Epoch 288
Validation prc-auc = 0.273277
Epoch 289
Loss = 8.7839e-02, PNorm = 84.9979, GNorm = 186.2648, lr_0 = 6.1671e-04
Validation prc-auc = 0.310519
Epoch 290
Validation prc-auc = 0.325336
Epoch 291
Validation prc-auc = 0.276562
Epoch 292
Validation prc-auc = 0.278113
Epoch 293
Validation prc-auc = 0.249279
Epoch 294
Loss = 4.7064e-01, PNorm = 85.1719, GNorm = 0.0183, lr_0 = 6.1144e-04
Validation prc-auc = 0.210478
Epoch 295
Validation prc-auc = 0.209093
Epoch 296
Validation prc-auc = 0.253904
Epoch 297
Validation prc-auc = 0.249614
Epoch 298
Validation prc-auc = 0.277704
Epoch 299
Loss = 2.2930e-01, PNorm = 85.2960, GNorm = 188.9035, lr_0 = 6.0621e-04
Validation prc-auc = 0.397560
Model 0 best validation prc-auc = 0.475652 on epoch 257
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.548424
Ensemble test prc-auc = 0.548424
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.442454
Epoch 1
Validation prc-auc = 0.288054
Epoch 2
Validation prc-auc = 0.340791
Epoch 3
Validation prc-auc = 0.283167
Epoch 4
Loss = 3.4683e+01, PNorm = 67.4965, GNorm = 415.2351, lr_0 = 6.5000e-04
Validation prc-auc = 0.318627
Epoch 5
Validation prc-auc = 0.317773
Epoch 6
Validation prc-auc = 0.412439
Epoch 7
Validation prc-auc = 0.407483
Epoch 8
Validation prc-auc = 0.400520
Epoch 9
Loss = 2.3589e+01, PNorm = 67.8175, GNorm = 808.6596, lr_0 = 9.9743e-04
Validation prc-auc = 0.374911
Epoch 10
Validation prc-auc = 0.380912
Epoch 11
Validation prc-auc = 0.400741
Epoch 12
Validation prc-auc = 0.405230
Epoch 13
Validation prc-auc = 0.392889
Epoch 14
Loss = 2.4918e+01, PNorm = 68.2131, GNorm = 775.2373, lr_0 = 9.8890e-04
Validation prc-auc = 0.393889
Epoch 15
Validation prc-auc = 0.419108
Epoch 16
Validation prc-auc = 0.421246
Epoch 17
Validation prc-auc = 0.422341
Epoch 18
Validation prc-auc = 0.335632
Epoch 19
Loss = 1.9817e+01, PNorm = 68.5359, GNorm = 366.8613, lr_0 = 9.8045e-04
Validation prc-auc = 0.343227
Epoch 20
Validation prc-auc = 0.386106
Epoch 21
Validation prc-auc = 0.395104
Epoch 22
Validation prc-auc = 0.369229
Epoch 23
Validation prc-auc = 0.392157
Epoch 24
Loss = 1.2273e+01, PNorm = 68.8562, GNorm = 997.3689, lr_0 = 9.7207e-04
Validation prc-auc = 0.376133
Epoch 25
Validation prc-auc = 0.383264
Epoch 26
Validation prc-auc = 0.360104
Epoch 27
Validation prc-auc = 0.384895
Epoch 28
Validation prc-auc = 0.361458
Epoch 29
Loss = 1.3201e+01, PNorm = 69.1759, GNorm = 397.8893, lr_0 = 9.6376e-04
Validation prc-auc = 0.413078
Epoch 30
Validation prc-auc = 0.413645
Epoch 31
Validation prc-auc = 0.366086
Epoch 32
Validation prc-auc = 0.356245
Epoch 33
Validation prc-auc = 0.390213
Epoch 34
Loss = 1.5532e+01, PNorm = 69.4529, GNorm = 483.6434, lr_0 = 9.5552e-04
Validation prc-auc = 0.399469
Epoch 35
Validation prc-auc = 0.366883
Epoch 36
Validation prc-auc = 0.394255
Epoch 37
Validation prc-auc = 0.405820
Epoch 38
Validation prc-auc = 0.406835
Epoch 39
Loss = 8.9529e+00, PNorm = 69.6977, GNorm = 284.2640, lr_0 = 9.4735e-04
Validation prc-auc = 0.406849
Epoch 40
Validation prc-auc = 0.380154
Epoch 41
Validation prc-auc = 0.383918
Epoch 42
Validation prc-auc = 0.385688
Epoch 43
Validation prc-auc = 0.351520
Epoch 44
Loss = 5.6918e+00, PNorm = 69.9725, GNorm = 753.3640, lr_0 = 9.3925e-04
Validation prc-auc = 0.374266
Epoch 45
Validation prc-auc = 0.373089
Epoch 46
Validation prc-auc = 0.388646
Epoch 47
Validation prc-auc = 0.374354
Epoch 48
Validation prc-auc = 0.373390
Epoch 49
Loss = 1.1184e+01, PNorm = 70.2916, GNorm = 796.7507, lr_0 = 9.3122e-04
Validation prc-auc = 0.393586
Epoch 50
Validation prc-auc = 0.393933
Epoch 51
Validation prc-auc = 0.404169
Epoch 52
Validation prc-auc = 0.383179
Epoch 53
Validation prc-auc = 0.376386
Epoch 54
Loss = 7.8656e+00, PNorm = 70.6066, GNorm = 1004.4944, lr_0 = 9.2326e-04
Validation prc-auc = 0.363765
Epoch 55
Validation prc-auc = 0.406212
Epoch 56
Validation prc-auc = 0.427117
Epoch 57
Validation prc-auc = 0.376768
Epoch 58
Validation prc-auc = 0.379663
Epoch 59
Loss = 1.3862e+01, PNorm = 70.9475, GNorm = 1250.4962, lr_0 = 9.1537e-04
Validation prc-auc = 0.384690
Epoch 60
Validation prc-auc = 0.346749
Epoch 61
Validation prc-auc = 0.348234
Epoch 62
Validation prc-auc = 0.363447
Epoch 63
Validation prc-auc = 0.381552
Epoch 64
Loss = 9.1924e+00, PNorm = 71.3194, GNorm = 647.7238, lr_0 = 9.0754e-04
Validation prc-auc = 0.394361
Epoch 65
Validation prc-auc = 0.390751
Epoch 66
Validation prc-auc = 0.394341
Epoch 67
Validation prc-auc = 0.359690
Epoch 68
Validation prc-auc = 0.383773
Epoch 69
Loss = 7.1628e+00, PNorm = 71.7739, GNorm = 303.2424, lr_0 = 8.9978e-04
Validation prc-auc = 0.381434
Epoch 70
Validation prc-auc = 0.352584
Epoch 71
Validation prc-auc = 0.337821
Epoch 72
Validation prc-auc = 0.337196
Epoch 73
Validation prc-auc = 0.374366
Epoch 74
Loss = 4.8828e+00, PNorm = 72.1916, GNorm = 626.5627, lr_0 = 8.9209e-04
Validation prc-auc = 0.351241
Epoch 75
Validation prc-auc = 0.369425
Epoch 76
Validation prc-auc = 0.353798
Epoch 77
Validation prc-auc = 0.355788
Epoch 78
Validation prc-auc = 0.369727
Epoch 79
Loss = 9.3948e+00, PNorm = 72.6074, GNorm = 591.5755, lr_0 = 8.8447e-04
Validation prc-auc = 0.399312
Epoch 80
Validation prc-auc = 0.403595
Epoch 81
Validation prc-auc = 0.416512
Epoch 82
Validation prc-auc = 0.383895
Epoch 83
Validation prc-auc = 0.409999
Epoch 84
Loss = 2.5676e+00, PNorm = 73.1161, GNorm = 147.0802, lr_0 = 8.7691e-04
Validation prc-auc = 0.419490
Epoch 85
Validation prc-auc = 0.401794
Epoch 86
Validation prc-auc = 0.377970
Epoch 87
Validation prc-auc = 0.378876
Epoch 88
Validation prc-auc = 0.403333
Epoch 89
Loss = 1.6662e+00, PNorm = 73.6133, GNorm = 257.0890, lr_0 = 8.6941e-04
Validation prc-auc = 0.421674
Epoch 90
Validation prc-auc = 0.418106
Epoch 91
Validation prc-auc = 0.410287
Epoch 92
Validation prc-auc = 0.416361
Epoch 93
Validation prc-auc = 0.396215
Epoch 94
Loss = 4.1713e+00, PNorm = 74.0869, GNorm = 155.3108, lr_0 = 8.6198e-04
Validation prc-auc = 0.409821
Epoch 95
Validation prc-auc = 0.410546
Epoch 96
Validation prc-auc = 0.395367
Epoch 97
Validation prc-auc = 0.359893
Epoch 98
Validation prc-auc = 0.372084
Epoch 99
Loss = 2.8511e+00, PNorm = 74.4518, GNorm = 329.3701, lr_0 = 8.5461e-04
Validation prc-auc = 0.384136
Epoch 100
Validation prc-auc = 0.370100
Epoch 101
Validation prc-auc = 0.373125
Epoch 102
Validation prc-auc = 0.348025
Epoch 103
Validation prc-auc = 0.230727
Epoch 104
Loss = 4.7262e+00, PNorm = 74.9139, GNorm = 466.3058, lr_0 = 8.4730e-04
Validation prc-auc = 0.349027
Epoch 105
Validation prc-auc = 0.333277
Epoch 106
Validation prc-auc = 0.260393
Epoch 107
Validation prc-auc = 0.257545
Epoch 108
Validation prc-auc = 0.267973
Epoch 109
Loss = 3.8632e+00, PNorm = 75.3766, GNorm = 260.9626, lr_0 = 8.4006e-04
Validation prc-auc = 0.202490
Epoch 110
Validation prc-auc = 0.239796
Epoch 111
Validation prc-auc = 0.358364
Epoch 112
Validation prc-auc = 0.257571
Epoch 113
Validation prc-auc = 0.221142
Epoch 114
Loss = 1.7362e+00, PNorm = 75.7263, GNorm = 192.8743, lr_0 = 8.3288e-04
Validation prc-auc = 0.224903
Epoch 115
Validation prc-auc = 0.193696
Epoch 116
Validation prc-auc = 0.235209
Epoch 117
Validation prc-auc = 0.260739
Epoch 118
Validation prc-auc = 0.340243
Epoch 119
Loss = 4.3396e+00, PNorm = 75.9853, GNorm = 179.1698, lr_0 = 8.2576e-04
Validation prc-auc = 0.217616
Epoch 120
Validation prc-auc = 0.204676
Epoch 121
Validation prc-auc = 0.202840
Epoch 122
Validation prc-auc = 0.224094
Epoch 123
Validation prc-auc = 0.339526
Epoch 124
Loss = 3.1962e+00, PNorm = 76.3114, GNorm = 928.5140, lr_0 = 8.1870e-04
Validation prc-auc = 0.275915
Epoch 125
Validation prc-auc = 0.274552
Epoch 126
Validation prc-auc = 0.243586
Epoch 127
Validation prc-auc = 0.250801
Epoch 128
Validation prc-auc = 0.194719
Epoch 129
Loss = 2.2150e+00, PNorm = 76.6721, GNorm = 256.7114, lr_0 = 8.1170e-04
Validation prc-auc = 0.224827
Epoch 130
Validation prc-auc = 0.215518
Epoch 131
Validation prc-auc = 0.142165
Epoch 132
Validation prc-auc = 0.200578
Epoch 133
Validation prc-auc = 0.249309
Epoch 134
Loss = 2.5931e+00, PNorm = 77.0087, GNorm = 288.5859, lr_0 = 8.0476e-04
Validation prc-auc = 0.248025
Epoch 135
Validation prc-auc = 0.252576
Epoch 136
Validation prc-auc = 0.267709
Epoch 137
Validation prc-auc = 0.235438
Epoch 138
Validation prc-auc = 0.381547
Epoch 139
Loss = 4.5201e-01, PNorm = 77.3950, GNorm = 86.1218, lr_0 = 7.9788e-04
Validation prc-auc = 0.416293
Epoch 140
Validation prc-auc = 0.294654
Epoch 141
Validation prc-auc = 0.254375
Epoch 142
Validation prc-auc = 0.247178
Epoch 143
Validation prc-auc = 0.240133
Epoch 144
Loss = 2.3690e-01, PNorm = 77.7474, GNorm = 79.7213, lr_0 = 7.9106e-04
Validation prc-auc = 0.307363
Epoch 145
Validation prc-auc = 0.312911
Epoch 146
Validation prc-auc = 0.286893
Epoch 147
Validation prc-auc = 0.281600
Epoch 148
Validation prc-auc = 0.303324
Epoch 149
Loss = 3.0733e+00, PNorm = 78.1264, GNorm = 566.7193, lr_0 = 7.8430e-04
Validation prc-auc = 0.298808
Epoch 150
Validation prc-auc = 0.280126
Epoch 151
Validation prc-auc = 0.267826
Epoch 152
Validation prc-auc = 0.334407
Epoch 153
Validation prc-auc = 0.338989
Epoch 154
Loss = 1.4448e+00, PNorm = 78.4425, GNorm = 221.2563, lr_0 = 7.7759e-04
Validation prc-auc = 0.283095
Epoch 155
Validation prc-auc = 0.282106
Epoch 156
Validation prc-auc = 0.347147
Epoch 157
Validation prc-auc = 0.365606
Epoch 158
Validation prc-auc = 0.373062
Epoch 159
Loss = 2.2004e+00, PNorm = 78.7825, GNorm = 416.7773, lr_0 = 7.7095e-04
Validation prc-auc = 0.327589
Epoch 160
Validation prc-auc = 0.301741
Epoch 161
Validation prc-auc = 0.310930
Epoch 162
Validation prc-auc = 0.305335
Epoch 163
Validation prc-auc = 0.289908
Epoch 164
Loss = 2.2969e+00, PNorm = 79.0313, GNorm = 408.7775, lr_0 = 7.6436e-04
Validation prc-auc = 0.277974
Epoch 165
Validation prc-auc = 0.220015
Epoch 166
Validation prc-auc = 0.199154
Epoch 167
Validation prc-auc = 0.157437
Epoch 168
Validation prc-auc = 0.159704
Epoch 169
Loss = 1.1802e+00, PNorm = 79.2792, GNorm = 259.6764, lr_0 = 7.5782e-04
Validation prc-auc = 0.217386
Epoch 170
Validation prc-auc = 0.299852
Epoch 171
Validation prc-auc = 0.259577
Epoch 172
Validation prc-auc = 0.280186
Epoch 173
Validation prc-auc = 0.228154
Epoch 174
Loss = 1.4100e+00, PNorm = 79.5222, GNorm = 893.7705, lr_0 = 7.5134e-04
Validation prc-auc = 0.185065
Epoch 175
Validation prc-auc = 0.177900
Epoch 176
Validation prc-auc = 0.166911
Epoch 177
Validation prc-auc = 0.156797
Epoch 178
Validation prc-auc = 0.150343
Epoch 179
Loss = 1.3563e+00, PNorm = 79.8628, GNorm = 180.4599, lr_0 = 7.4492e-04
Validation prc-auc = 0.142800
Epoch 180
Validation prc-auc = 0.169226
Epoch 181
Validation prc-auc = 0.197168
Epoch 182
Validation prc-auc = 0.193160
Epoch 183
Validation prc-auc = 0.181500
Epoch 184
Loss = 1.0957e+00, PNorm = 80.1806, GNorm = 443.3730, lr_0 = 7.3855e-04
Validation prc-auc = 0.184297
Epoch 185
Validation prc-auc = 0.219511
Epoch 186
Validation prc-auc = 0.191822
Epoch 187
Validation prc-auc = 0.209946
Epoch 188
Validation prc-auc = 0.205605
Epoch 189
Loss = 1.3092e+00, PNorm = 80.4663, GNorm = 256.9533, lr_0 = 7.3224e-04
Validation prc-auc = 0.217241
Epoch 190
Validation prc-auc = 0.285777
Epoch 191
Validation prc-auc = 0.285155
Epoch 192
Validation prc-auc = 0.282075
Epoch 193
Validation prc-auc = 0.265379
Epoch 194
Loss = 2.0446e+00, PNorm = 80.7835, GNorm = 262.2504, lr_0 = 7.2598e-04
Validation prc-auc = 0.216214
Epoch 195
Validation prc-auc = 0.203780
Epoch 196
Validation prc-auc = 0.262063
Epoch 197
Validation prc-auc = 0.260637
Epoch 198
Validation prc-auc = 0.229802
Epoch 199
Loss = 4.5194e-01, PNorm = 81.0499, GNorm = 104.1124, lr_0 = 7.1977e-04
Validation prc-auc = 0.231179
Epoch 200
Validation prc-auc = 0.278958
Epoch 201
Validation prc-auc = 0.318270
Epoch 202
Validation prc-auc = 0.292484
Epoch 203
Validation prc-auc = 0.192405
Epoch 204
Loss = 4.9829e-01, PNorm = 81.2541, GNorm = 136.1718, lr_0 = 7.1362e-04
Validation prc-auc = 0.182603
Epoch 205
Validation prc-auc = 0.171538
Epoch 206
Validation prc-auc = 0.162482
Epoch 207
Validation prc-auc = 0.155737
Epoch 208
Validation prc-auc = 0.180718
Epoch 209
Loss = 7.7597e-01, PNorm = 81.4289, GNorm = 150.9281, lr_0 = 7.0752e-04
Validation prc-auc = 0.181316
Epoch 210
Validation prc-auc = 0.142224
Epoch 211
Validation prc-auc = 0.187165
Epoch 212
Validation prc-auc = 0.153496
Epoch 213
Validation prc-auc = 0.159813
Epoch 214
Loss = 1.0194e+00, PNorm = 81.6919, GNorm = 283.8920, lr_0 = 7.0147e-04
Validation prc-auc = 0.175503
Epoch 215
Validation prc-auc = 0.219320
Epoch 216
Validation prc-auc = 0.252434
Epoch 217
Validation prc-auc = 0.262120
Epoch 218
Validation prc-auc = 0.248749
Epoch 219
Loss = 4.5398e-01, PNorm = 81.9611, GNorm = 556.2494, lr_0 = 6.9548e-04
Validation prc-auc = 0.237012
Epoch 220
Validation prc-auc = 0.293114
Epoch 221
Validation prc-auc = 0.306986
Epoch 222
Validation prc-auc = 0.284001
Epoch 223
Validation prc-auc = 0.267016
Epoch 224
Loss = 4.7411e-01, PNorm = 82.1743, GNorm = 369.7591, lr_0 = 6.8953e-04
Validation prc-auc = 0.262014
Epoch 225
Validation prc-auc = 0.237625
Epoch 226
Validation prc-auc = 0.222871
Epoch 227
Validation prc-auc = 0.204025
Epoch 228
Validation prc-auc = 0.156688
Epoch 229
Loss = 6.7154e-01, PNorm = 82.4142, GNorm = 66.0294, lr_0 = 6.8364e-04
Validation prc-auc = 0.164226
Epoch 230
Validation prc-auc = 0.167886
Epoch 231
Validation prc-auc = 0.238534
Epoch 232
Validation prc-auc = 0.248405
Epoch 233
Validation prc-auc = 0.251477
Epoch 234
Loss = 1.1420e+00, PNorm = 82.6188, GNorm = 120.8745, lr_0 = 6.7779e-04
Validation prc-auc = 0.240050
Epoch 235
Validation prc-auc = 0.218110
Epoch 236
Validation prc-auc = 0.205637
Epoch 237
Validation prc-auc = 0.197802
Epoch 238
Validation prc-auc = 0.199354
Epoch 239
Loss = 3.0376e-01, PNorm = 82.8586, GNorm = 39.1913, lr_0 = 6.7200e-04
Validation prc-auc = 0.192634
Epoch 240
Validation prc-auc = 0.180007
Epoch 241
Validation prc-auc = 0.258781
Epoch 242
Validation prc-auc = 0.310929
Epoch 243
Validation prc-auc = 0.286456
Epoch 244
Loss = 7.5725e-02, PNorm = 83.1020, GNorm = 0.2175, lr_0 = 6.6625e-04
Validation prc-auc = 0.261659
Epoch 245
Validation prc-auc = 0.280953
Epoch 246
Validation prc-auc = 0.240857
Epoch 247
Validation prc-auc = 0.295161
Epoch 248
Validation prc-auc = 0.352415
Epoch 249
Loss = 7.7881e-01, PNorm = 83.4596, GNorm = 338.0318, lr_0 = 6.6056e-04
Validation prc-auc = 0.321865
Epoch 250
Validation prc-auc = 0.203911
Epoch 251
Validation prc-auc = 0.207363
Epoch 252
Validation prc-auc = 0.199073
Epoch 253
Validation prc-auc = 0.206421
Epoch 254
Loss = 3.8483e-01, PNorm = 83.5936, GNorm = 3.1001, lr_0 = 6.5491e-04
Validation prc-auc = 0.271002
Epoch 255
Validation prc-auc = 0.310552
Epoch 256
Validation prc-auc = 0.308463
Epoch 257
Validation prc-auc = 0.234494
Epoch 258
Validation prc-auc = 0.154826
Epoch 259
Loss = 1.0392e+00, PNorm = 83.7291, GNorm = 662.5199, lr_0 = 6.4931e-04
Validation prc-auc = 0.153410
Epoch 260
Validation prc-auc = 0.196447
Epoch 261
Validation prc-auc = 0.228590
Epoch 262
Validation prc-auc = 0.189484
Epoch 263
Validation prc-auc = 0.185441
Epoch 264
Loss = 3.5870e-01, PNorm = 83.8308, GNorm = 114.9030, lr_0 = 6.4376e-04
Validation prc-auc = 0.146632
Epoch 265
Validation prc-auc = 0.128395
Epoch 266
Validation prc-auc = 0.178197
Epoch 267
Validation prc-auc = 0.264970
Epoch 268
Validation prc-auc = 0.305562
Epoch 269
Loss = 1.5612e-01, PNorm = 84.0045, GNorm = 191.4984, lr_0 = 6.3826e-04
Validation prc-auc = 0.310581
Epoch 270
Validation prc-auc = 0.319586
Epoch 271
Validation prc-auc = 0.275232
Epoch 272
Validation prc-auc = 0.239905
Epoch 273
Validation prc-auc = 0.222356
Epoch 274
Loss = 1.9178e-03, PNorm = 84.1942, GNorm = 12.5258, lr_0 = 6.3280e-04
Validation prc-auc = 0.195945
Epoch 275
Validation prc-auc = 0.168209
Epoch 276
Validation prc-auc = 0.158846
Epoch 277
Validation prc-auc = 0.147872
Epoch 278
Validation prc-auc = 0.152066
Epoch 279
Loss = 1.4994e-01, PNorm = 84.3768, GNorm = 167.3929, lr_0 = 6.2739e-04
Validation prc-auc = 0.179018
Epoch 280
Validation prc-auc = 0.179461
Epoch 281
Validation prc-auc = 0.196341
Epoch 282
Validation prc-auc = 0.209092
Epoch 283
Validation prc-auc = 0.282191
Epoch 284
Loss = 2.9279e-01, PNorm = 84.5147, GNorm = 280.0488, lr_0 = 6.2203e-04
Validation prc-auc = 0.268668
Epoch 285
Validation prc-auc = 0.243115
Epoch 286
Validation prc-auc = 0.246278
Epoch 287
Validation prc-auc = 0.279381
Epoch 288
Validation prc-auc = 0.335336
Epoch 289
Loss = 6.2814e-01, PNorm = 84.6556, GNorm = 215.7816, lr_0 = 6.1671e-04
Validation prc-auc = 0.352670
Epoch 290
Validation prc-auc = 0.340149
Epoch 291
Validation prc-auc = 0.320739
Epoch 292
Validation prc-auc = 0.265025
Epoch 293
Validation prc-auc = 0.303142
Epoch 294
Loss = 1.2129e-01, PNorm = 84.8338, GNorm = 0.0084, lr_0 = 6.1144e-04
Validation prc-auc = 0.373699
Epoch 295
Validation prc-auc = 0.348096
Epoch 296
Validation prc-auc = 0.359008
Epoch 297
Validation prc-auc = 0.328810
Epoch 298
Validation prc-auc = 0.290884
Epoch 299
Loss = 2.0391e-02, PNorm = 85.0062, GNorm = 12.5366, lr_0 = 6.0621e-04
Validation prc-auc = 0.248423
Model 0 best validation prc-auc = 0.442454 on epoch 0
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.465071
Ensemble test prc-auc = 0.465071
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.442067
Epoch 1
Validation prc-auc = 0.281549
Epoch 2
Validation prc-auc = 0.337576
Epoch 3
Validation prc-auc = 0.373315
Epoch 4
Loss = 3.2238e+01, PNorm = 67.5060, GNorm = 542.4721, lr_0 = 6.5000e-04
Validation prc-auc = 0.287033
Epoch 5
Validation prc-auc = 0.324045
Epoch 6
Validation prc-auc = 0.352286
Epoch 7
Validation prc-auc = 0.410667
Epoch 8
Validation prc-auc = 0.377522
Epoch 9
Loss = 2.3488e+01, PNorm = 67.8054, GNorm = 383.4738, lr_0 = 9.9743e-04
Validation prc-auc = 0.362681
Epoch 10
Validation prc-auc = 0.393862
Epoch 11
Validation prc-auc = 0.373913
Epoch 12
Validation prc-auc = 0.383766
Epoch 13
Validation prc-auc = 0.391051
Epoch 14
Loss = 2.5270e+01, PNorm = 68.1287, GNorm = 455.8822, lr_0 = 9.8890e-04
Validation prc-auc = 0.387535
Epoch 15
Validation prc-auc = 0.389247
Epoch 16
Validation prc-auc = 0.368200
Epoch 17
Validation prc-auc = 0.381824
Epoch 18
Validation prc-auc = 0.407364
Epoch 19
Loss = 1.6270e+01, PNorm = 68.4149, GNorm = 462.9578, lr_0 = 9.8045e-04
Validation prc-auc = 0.407891
Epoch 20
Validation prc-auc = 0.391648
Epoch 21
Validation prc-auc = 0.383719
Epoch 22
Validation prc-auc = 0.408684
Epoch 23
Validation prc-auc = 0.413464
Epoch 24
Loss = 1.5964e+01, PNorm = 68.6350, GNorm = 444.7216, lr_0 = 9.7207e-04
Validation prc-auc = 0.419746
Epoch 25
Validation prc-auc = 0.420952
Epoch 26
Validation prc-auc = 0.420197
Epoch 27
Validation prc-auc = 0.392304
Epoch 28
Validation prc-auc = 0.388973
Epoch 29
Loss = 1.1373e+01, PNorm = 68.8171, GNorm = 1262.5974, lr_0 = 9.6376e-04
Validation prc-auc = 0.396940
Epoch 30
Validation prc-auc = 0.392978
Epoch 31
Validation prc-auc = 0.345182
Epoch 32
Validation prc-auc = 0.349121
Epoch 33
Validation prc-auc = 0.344206
Epoch 34
Loss = 1.1590e+01, PNorm = 69.0052, GNorm = 520.7597, lr_0 = 9.5552e-04
Validation prc-auc = 0.385567
Epoch 35
Validation prc-auc = 0.403634
Epoch 36
Validation prc-auc = 0.399324
Epoch 37
Validation prc-auc = 0.414427
Epoch 38
Validation prc-auc = 0.388144
Epoch 39
Loss = 1.2741e+01, PNorm = 69.1942, GNorm = 546.1571, lr_0 = 9.4735e-04
Validation prc-auc = 0.377268
Epoch 40
Validation prc-auc = 0.373403
Epoch 41
Validation prc-auc = 0.398608
Epoch 42
Validation prc-auc = 0.408424
Epoch 43
Validation prc-auc = 0.395029
Epoch 44
Loss = 9.7705e+00, PNorm = 69.3852, GNorm = 309.3307, lr_0 = 9.3925e-04
Validation prc-auc = 0.422908
Epoch 45
Validation prc-auc = 0.347436
Epoch 46
Validation prc-auc = 0.355158
Epoch 47
Validation prc-auc = 0.317136
Epoch 48
Validation prc-auc = 0.312034
Epoch 49
Loss = 7.3446e+00, PNorm = 69.5831, GNorm = 343.3553, lr_0 = 9.3122e-04
Validation prc-auc = 0.389342
Epoch 50
Validation prc-auc = 0.388989
Epoch 51
Validation prc-auc = 0.363241
Epoch 52
Validation prc-auc = 0.259936
Epoch 53
Validation prc-auc = 0.259951
Epoch 54
Loss = 1.0055e+01, PNorm = 69.8591, GNorm = 472.0651, lr_0 = 9.2326e-04
Validation prc-auc = 0.388575
Epoch 55
Validation prc-auc = 0.382340
Epoch 56
Validation prc-auc = 0.411964
Epoch 57
Validation prc-auc = 0.421369
Epoch 58
Validation prc-auc = 0.395437
Epoch 59
Loss = 6.7352e+00, PNorm = 70.1173, GNorm = 371.8387, lr_0 = 9.1537e-04
Validation prc-auc = 0.396728
Epoch 60
Validation prc-auc = 0.398576
Epoch 61
Validation prc-auc = 0.420152
Epoch 62
Validation prc-auc = 0.419912
Epoch 63
Validation prc-auc = 0.368721
Epoch 64
Loss = 1.0187e+01, PNorm = 70.4631, GNorm = 289.9993, lr_0 = 9.0754e-04
Validation prc-auc = 0.346524
Epoch 65
Validation prc-auc = 0.360569
Epoch 66
Validation prc-auc = 0.374232
Epoch 67
Validation prc-auc = 0.370340
Epoch 68
Validation prc-auc = 0.360318
Epoch 69
Loss = 6.9924e+00, PNorm = 70.8653, GNorm = 725.6111, lr_0 = 8.9978e-04
Validation prc-auc = 0.367676
Epoch 70
Validation prc-auc = 0.373474
Epoch 71
Validation prc-auc = 0.366701
Epoch 72
Validation prc-auc = 0.425888
Epoch 73
Validation prc-auc = 0.397844
Epoch 74
Loss = 7.6019e+00, PNorm = 71.2120, GNorm = 291.1494, lr_0 = 8.9209e-04
Validation prc-auc = 0.357840
Epoch 75
Validation prc-auc = 0.360277
Epoch 76
Validation prc-auc = 0.349166
Epoch 77
Validation prc-auc = 0.396230
Epoch 78
Validation prc-auc = 0.379237
Epoch 79
Loss = 8.2629e+00, PNorm = 71.6172, GNorm = 500.1091, lr_0 = 8.8447e-04
Validation prc-auc = 0.392819
Epoch 80
Validation prc-auc = 0.418624
Epoch 81
Validation prc-auc = 0.384005
Epoch 82
Validation prc-auc = 0.433570
Epoch 83
Validation prc-auc = 0.398828
Epoch 84
Loss = 5.6618e+00, PNorm = 72.0710, GNorm = 830.1675, lr_0 = 8.7691e-04
Validation prc-auc = 0.400313
Epoch 85
Validation prc-auc = 0.421365
Epoch 86
Validation prc-auc = 0.344191
Epoch 87
Validation prc-auc = 0.314745
Epoch 88
Validation prc-auc = 0.360535
Epoch 89
Loss = 4.1087e+00, PNorm = 72.4939, GNorm = 271.9609, lr_0 = 8.6941e-04
Validation prc-auc = 0.365497
Epoch 90
Validation prc-auc = 0.352119
Epoch 91
Validation prc-auc = 0.373338
Epoch 92
Validation prc-auc = 0.315395
Epoch 93
Validation prc-auc = 0.284532
Epoch 94
Loss = 5.7902e+00, PNorm = 72.9362, GNorm = 242.4136, lr_0 = 8.6198e-04
Validation prc-auc = 0.283414
Epoch 95
Validation prc-auc = 0.287088
Epoch 96
Validation prc-auc = 0.275138
Epoch 97
Validation prc-auc = 0.271179
Epoch 98
Validation prc-auc = 0.268583
Epoch 99
Loss = 3.0991e+00, PNorm = 73.5267, GNorm = 178.6902, lr_0 = 8.5461e-04
Validation prc-auc = 0.300607
Epoch 100
Validation prc-auc = 0.350391
Epoch 101
Validation prc-auc = 0.336732
Epoch 102
Validation prc-auc = 0.235277
Epoch 103
Validation prc-auc = 0.297354
Epoch 104
Loss = 3.6106e+00, PNorm = 73.9770, GNorm = 194.6983, lr_0 = 8.4730e-04
Validation prc-auc = 0.299655
Epoch 105
Validation prc-auc = 0.237529
Epoch 106
Validation prc-auc = 0.220876
Epoch 107
Validation prc-auc = 0.212255
Epoch 108
Validation prc-auc = 0.284298
Epoch 109
Loss = 3.5241e+00, PNorm = 74.4274, GNorm = 530.9893, lr_0 = 8.4006e-04
Validation prc-auc = 0.285795
Epoch 110
Validation prc-auc = 0.323986
Epoch 111
Validation prc-auc = 0.332580
Epoch 112
Validation prc-auc = 0.390203
Epoch 113
Validation prc-auc = 0.335988
Epoch 114
Loss = 2.3528e+00, PNorm = 74.9107, GNorm = 416.1886, lr_0 = 8.3288e-04
Validation prc-auc = 0.367026
Epoch 115
Validation prc-auc = 0.356632
Epoch 116
Validation prc-auc = 0.294782
Epoch 117
Validation prc-auc = 0.336302
Epoch 118
Validation prc-auc = 0.347014
Epoch 119
Loss = 2.4425e+00, PNorm = 75.3345, GNorm = 185.9737, lr_0 = 8.2576e-04
Validation prc-auc = 0.345464
Epoch 120
Validation prc-auc = 0.341176
Epoch 121
Validation prc-auc = 0.302161
Epoch 122
Validation prc-auc = 0.253274
Epoch 123
Validation prc-auc = 0.265596
Epoch 124
Loss = 2.2811e+00, PNorm = 75.7364, GNorm = 577.5525, lr_0 = 8.1870e-04
Validation prc-auc = 0.377499
Epoch 125
Validation prc-auc = 0.376382
Epoch 126
Validation prc-auc = 0.401857
Epoch 127
Validation prc-auc = 0.382328
Epoch 128
Validation prc-auc = 0.306110
Epoch 129
Loss = 3.4667e+00, PNorm = 76.0968, GNorm = 371.2563, lr_0 = 8.1170e-04
Validation prc-auc = 0.344144
Epoch 130
Validation prc-auc = 0.360262
Epoch 131
Validation prc-auc = 0.365208
Epoch 132
Validation prc-auc = 0.346489
Epoch 133
Validation prc-auc = 0.330385
Epoch 134
Loss = 2.2651e+00, PNorm = 76.4156, GNorm = 449.0743, lr_0 = 8.0476e-04
Validation prc-auc = 0.302978
Epoch 135
Validation prc-auc = 0.186977
Epoch 136
Validation prc-auc = 0.174647
Epoch 137
Validation prc-auc = 0.211059
Epoch 138
Validation prc-auc = 0.201811
Epoch 139
Loss = 1.4810e+00, PNorm = 76.7610, GNorm = 413.0963, lr_0 = 7.9788e-04
Validation prc-auc = 0.189076
Epoch 140
Validation prc-auc = 0.183148
Epoch 141
Validation prc-auc = 0.138850
Epoch 142
Validation prc-auc = 0.138019
Epoch 143
Validation prc-auc = 0.150987
Epoch 144
Loss = 2.0011e+00, PNorm = 77.0729, GNorm = 315.5514, lr_0 = 7.9106e-04
Validation prc-auc = 0.234500
Epoch 145
Validation prc-auc = 0.322518
Epoch 146
Validation prc-auc = 0.265053
Epoch 147
Validation prc-auc = 0.149907
Epoch 148
Validation prc-auc = 0.144137
Epoch 149
Loss = 2.7964e+00, PNorm = 77.3043, GNorm = 540.9812, lr_0 = 7.8430e-04
Validation prc-auc = 0.140570
Epoch 150
Validation prc-auc = 0.175975
Epoch 151
Validation prc-auc = 0.186471
Epoch 152
Validation prc-auc = 0.167737
Epoch 153
Validation prc-auc = 0.124643
Epoch 154
Loss = 1.7562e+00, PNorm = 77.5637, GNorm = 174.3304, lr_0 = 7.7759e-04
Validation prc-auc = 0.146624
Epoch 155
Validation prc-auc = 0.252856
Epoch 156
Validation prc-auc = 0.326500
Epoch 157
Validation prc-auc = 0.273249
Epoch 158
Validation prc-auc = 0.150944
Epoch 159
Loss = 1.7558e+00, PNorm = 77.8444, GNorm = 622.0708, lr_0 = 7.7095e-04
Validation prc-auc = 0.165869
Epoch 160
Validation prc-auc = 0.232851
Epoch 161
Validation prc-auc = 0.265849
Epoch 162
Validation prc-auc = 0.228680
Epoch 163
Validation prc-auc = 0.224751
Epoch 164
Loss = 1.9859e+00, PNorm = 78.0944, GNorm = 238.9644, lr_0 = 7.6436e-04
Validation prc-auc = 0.230308
Epoch 165
Validation prc-auc = 0.230353
Epoch 166
Validation prc-auc = 0.215394
Epoch 167
Validation prc-auc = 0.163991
Epoch 168
Validation prc-auc = 0.165966
Epoch 169
Loss = 2.7208e+00, PNorm = 78.4143, GNorm = 119.5305, lr_0 = 7.5782e-04
Validation prc-auc = 0.220359
Epoch 170
Validation prc-auc = 0.251253
Epoch 171
Validation prc-auc = 0.281811
Epoch 172
Validation prc-auc = 0.191602
Epoch 173
Validation prc-auc = 0.166841
Epoch 174
Loss = 2.0335e+00, PNorm = 78.6730, GNorm = 632.9847, lr_0 = 7.5134e-04
Validation prc-auc = 0.163797
Epoch 175
Validation prc-auc = 0.181707
Epoch 176
Validation prc-auc = 0.216823
Epoch 177
Validation prc-auc = 0.239267
Epoch 178
Validation prc-auc = 0.254692
Epoch 179
Loss = 5.5190e-01, PNorm = 78.8929, GNorm = 95.6391, lr_0 = 7.4492e-04
Validation prc-auc = 0.239514
Epoch 180
Validation prc-auc = 0.198703
Epoch 181
Validation prc-auc = 0.169342
Epoch 182
Validation prc-auc = 0.163532
Epoch 183
Validation prc-auc = 0.197103
Epoch 184
Loss = 8.5411e-01, PNorm = 79.1132, GNorm = 182.7311, lr_0 = 7.3855e-04
Validation prc-auc = 0.265565
Epoch 185
Validation prc-auc = 0.263024
Epoch 186
Validation prc-auc = 0.182004
Epoch 187
Validation prc-auc = 0.151599
Epoch 188
Validation prc-auc = 0.140559
Epoch 189
Loss = 2.4509e+00, PNorm = 79.3688, GNorm = 746.4228, lr_0 = 7.3224e-04
Validation prc-auc = 0.154064
Epoch 190
Validation prc-auc = 0.247434
Epoch 191
Validation prc-auc = 0.181574
Epoch 192
Validation prc-auc = 0.146693
Epoch 193
Validation prc-auc = 0.128496
Epoch 194
Loss = 3.1906e+00, PNorm = 79.6848, GNorm = 359.5787, lr_0 = 7.2598e-04
Validation prc-auc = 0.131777
Epoch 195
Validation prc-auc = 0.152751
Epoch 196
Validation prc-auc = 0.141177
Epoch 197
Validation prc-auc = 0.147382
Epoch 198
Validation prc-auc = 0.169999
Epoch 199
Loss = 1.1864e+00, PNorm = 80.0299, GNorm = 156.7670, lr_0 = 7.1977e-04
Validation prc-auc = 0.200401
Epoch 200
Validation prc-auc = 0.208267
Epoch 201
Validation prc-auc = 0.216518
Epoch 202
Validation prc-auc = 0.231750
Epoch 203
Validation prc-auc = 0.278498
Epoch 204
Loss = 5.9592e-01, PNorm = 80.2526, GNorm = 437.8491, lr_0 = 7.1362e-04
Validation prc-auc = 0.293466
Epoch 205
Validation prc-auc = 0.214019
Epoch 206
Validation prc-auc = 0.146948
Epoch 207
Validation prc-auc = 0.132526
Epoch 208
Validation prc-auc = 0.140861
Epoch 209
Loss = 9.6210e-01, PNorm = 80.5853, GNorm = 28.2820, lr_0 = 7.0752e-04
Validation prc-auc = 0.160280
Epoch 210
Validation prc-auc = 0.178656
Epoch 211
Validation prc-auc = 0.178976
Epoch 212
Validation prc-auc = 0.141012
Epoch 213
Validation prc-auc = 0.130223
Epoch 214
Loss = 7.8122e-01, PNorm = 80.9171, GNorm = 212.2135, lr_0 = 7.0147e-04
Validation prc-auc = 0.127176
Epoch 215
Validation prc-auc = 0.127553
Epoch 216
Validation prc-auc = 0.127333
Epoch 217
Validation prc-auc = 0.127773
Epoch 218
Validation prc-auc = 0.133903
Epoch 219
Loss = 2.0785e+00, PNorm = 81.2317, GNorm = 54.9723, lr_0 = 6.9548e-04
Validation prc-auc = 0.146096
Epoch 220
Validation prc-auc = 0.142752
Epoch 221
Validation prc-auc = 0.140004
Epoch 222
Validation prc-auc = 0.154466
Epoch 223
Validation prc-auc = 0.164072
Epoch 224
Loss = 1.8256e+00, PNorm = 81.5018, GNorm = 334.2463, lr_0 = 6.8953e-04
Validation prc-auc = 0.147018
Epoch 225
Validation prc-auc = 0.136035
Epoch 226
Validation prc-auc = 0.131736
Epoch 227
Validation prc-auc = 0.122706
Epoch 228
Validation prc-auc = 0.121072
Epoch 229
Loss = 3.3634e-01, PNorm = 81.7985, GNorm = 162.7407, lr_0 = 6.8364e-04
Validation prc-auc = 0.120505
Epoch 230
Validation prc-auc = 0.124368
Epoch 231
Validation prc-auc = 0.129743
Epoch 232
Validation prc-auc = 0.137933
Epoch 233
Validation prc-auc = 0.188675
Epoch 234
Loss = 6.2424e-01, PNorm = 82.1118, GNorm = 205.5088, lr_0 = 6.7779e-04
Validation prc-auc = 0.189641
Epoch 235
Validation prc-auc = 0.144584
Epoch 236
Validation prc-auc = 0.147700
Epoch 237
Validation prc-auc = 0.158814
Epoch 238
Validation prc-auc = 0.163548
Epoch 239
Loss = 5.2205e-01, PNorm = 82.4148, GNorm = 189.7610, lr_0 = 6.7200e-04
Validation prc-auc = 0.162228
Epoch 240
Validation prc-auc = 0.161030
Epoch 241
Validation prc-auc = 0.157949
Epoch 242
Validation prc-auc = 0.156516
Epoch 243
Validation prc-auc = 0.200552
Epoch 244
Loss = 5.8919e-01, PNorm = 82.6017, GNorm = 142.3552, lr_0 = 6.6625e-04
Validation prc-auc = 0.164756
Epoch 245
Validation prc-auc = 0.157758
Epoch 246
Validation prc-auc = 0.140947
Epoch 247
Validation prc-auc = 0.146174
Epoch 248
Validation prc-auc = 0.208502
Epoch 249
Loss = 6.7042e-01, PNorm = 82.8138, GNorm = 434.5581, lr_0 = 6.6056e-04
Validation prc-auc = 0.248022
Epoch 250
Validation prc-auc = 0.276098
Epoch 251
Validation prc-auc = 0.248461
Epoch 252
Validation prc-auc = 0.268188
Epoch 253
Validation prc-auc = 0.253418
Epoch 254
Loss = 1.4763e-01, PNorm = 83.0373, GNorm = 51.0796, lr_0 = 6.5491e-04
Validation prc-auc = 0.272108
Epoch 255
Validation prc-auc = 0.252175
Epoch 256
Validation prc-auc = 0.245679
Epoch 257
Validation prc-auc = 0.208378
Epoch 258
Validation prc-auc = 0.219697
Epoch 259
Loss = 3.4414e-01, PNorm = 83.2475, GNorm = 172.6120, lr_0 = 6.4931e-04
Validation prc-auc = 0.230157
Epoch 260
Validation prc-auc = 0.198018
Epoch 261
Validation prc-auc = 0.237118
Epoch 262
Validation prc-auc = 0.322586
Epoch 263
Validation prc-auc = 0.358756
Epoch 264
Loss = 1.9872e+00, PNorm = 83.4008, GNorm = 153.6456, lr_0 = 6.4376e-04
Validation prc-auc = 0.351785
Epoch 265
Validation prc-auc = 0.302124
Epoch 266
Validation prc-auc = 0.339075
Epoch 267
Validation prc-auc = 0.325404
Epoch 268
Validation prc-auc = 0.361019
Epoch 269
Loss = 1.7396e-01, PNorm = 83.5228, GNorm = 153.1452, lr_0 = 6.3826e-04
Validation prc-auc = 0.366893
Epoch 270
Validation prc-auc = 0.346926
Epoch 271
Validation prc-auc = 0.295459
Epoch 272
Validation prc-auc = 0.223988
Epoch 273
Validation prc-auc = 0.204782
Epoch 274
Loss = 2.1746e-01, PNorm = 83.6242, GNorm = 202.0311, lr_0 = 6.3280e-04
Validation prc-auc = 0.188595
Epoch 275
Validation prc-auc = 0.157095
Epoch 276
Validation prc-auc = 0.144959
Epoch 277
Validation prc-auc = 0.144539
Epoch 278
Validation prc-auc = 0.144048
Epoch 279
Loss = 1.0497e-01, PNorm = 83.7290, GNorm = 1.1628, lr_0 = 6.2739e-04
Validation prc-auc = 0.136127
Epoch 280
Validation prc-auc = 0.125637
Epoch 281
Validation prc-auc = 0.122883
Epoch 282
Validation prc-auc = 0.127206
Epoch 283
Validation prc-auc = 0.139488
Epoch 284
Loss = 1.7337e-01, PNorm = 83.8435, GNorm = 319.6658, lr_0 = 6.2203e-04
Validation prc-auc = 0.152806
Epoch 285
Validation prc-auc = 0.227840
Epoch 286
Validation prc-auc = 0.343696
Epoch 287
Validation prc-auc = 0.346433
Epoch 288
Validation prc-auc = 0.362254
Epoch 289
Loss = 6.5015e-01, PNorm = 84.0164, GNorm = 592.4070, lr_0 = 6.1671e-04
Validation prc-auc = 0.387596
Epoch 290
Validation prc-auc = 0.280729
Epoch 291
Validation prc-auc = 0.196701
Epoch 292
Validation prc-auc = 0.236767
Epoch 293
Validation prc-auc = 0.246966
Epoch 294
Loss = 3.4638e-01, PNorm = 84.2230, GNorm = 18.6241, lr_0 = 6.1144e-04
Validation prc-auc = 0.217843
Epoch 295
Validation prc-auc = 0.210443
Epoch 296
Validation prc-auc = 0.239880
Epoch 297
Validation prc-auc = 0.188200
Epoch 298
Validation prc-auc = 0.170777
Epoch 299
Loss = 3.2026e-01, PNorm = 84.3299, GNorm = 118.1614, lr_0 = 6.0621e-04
Validation prc-auc = 0.167267
Model 0 best validation prc-auc = 0.442067 on epoch 0
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.464828
Ensemble test prc-auc = 0.464828
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.442229
Epoch 1
Validation prc-auc = 0.286998
Epoch 2
Validation prc-auc = 0.341801
Epoch 3
Validation prc-auc = 0.370041
Epoch 4
Loss = 2.3774e+01, PNorm = 67.5007, GNorm = 421.9140, lr_0 = 6.5000e-04
Validation prc-auc = 0.402491
Epoch 5
Validation prc-auc = 0.435898
Epoch 6
Validation prc-auc = 0.377498
Epoch 7
Validation prc-auc = 0.335852
Epoch 8
Validation prc-auc = 0.346731
Epoch 9
Loss = 2.6002e+01, PNorm = 67.8235, GNorm = 577.6823, lr_0 = 9.9743e-04
Validation prc-auc = 0.385494
Epoch 10
Validation prc-auc = 0.391261
Epoch 11
Validation prc-auc = 0.369356
Epoch 12
Validation prc-auc = 0.378499
Epoch 13
Validation prc-auc = 0.378261
Epoch 14
Loss = 2.2140e+01, PNorm = 68.1547, GNorm = 454.9990, lr_0 = 9.8890e-04
Validation prc-auc = 0.384576
Epoch 15
Validation prc-auc = 0.388941
Epoch 16
Validation prc-auc = 0.379445
Epoch 17
Validation prc-auc = 0.413170
Epoch 18
Validation prc-auc = 0.387772
Epoch 19
Loss = 1.2723e+01, PNorm = 68.4450, GNorm = 387.4456, lr_0 = 9.8045e-04
Validation prc-auc = 0.411069
Epoch 20
Validation prc-auc = 0.422236
Epoch 21
Validation prc-auc = 0.416494
Epoch 22
Validation prc-auc = 0.412085
Epoch 23
Validation prc-auc = 0.391694
Epoch 24
Loss = 1.3316e+01, PNorm = 68.7179, GNorm = 225.6535, lr_0 = 9.7207e-04
Validation prc-auc = 0.385338
Epoch 25
Validation prc-auc = 0.393906
Epoch 26
Validation prc-auc = 0.408410
Epoch 27
Validation prc-auc = 0.428053
Epoch 28
Validation prc-auc = 0.404105
Epoch 29
Loss = 1.1535e+01, PNorm = 68.9111, GNorm = 934.2244, lr_0 = 9.6376e-04
Validation prc-auc = 0.428358
Epoch 30
Validation prc-auc = 0.409306
Epoch 31
Validation prc-auc = 0.415829
Epoch 32
Validation prc-auc = 0.414852
Epoch 33
Validation prc-auc = 0.409507
Epoch 34
Loss = 1.1494e+01, PNorm = 69.0438, GNorm = 561.4695, lr_0 = 9.5552e-04
Validation prc-auc = 0.409183
Epoch 35
Validation prc-auc = 0.411444
Epoch 36
Validation prc-auc = 0.410026
Epoch 37
Validation prc-auc = 0.409003
Epoch 38
Validation prc-auc = 0.384422
Epoch 39
Loss = 8.1624e+00, PNorm = 69.1870, GNorm = 266.8322, lr_0 = 9.4735e-04
Validation prc-auc = 0.395030
Epoch 40
Validation prc-auc = 0.367036
Epoch 41
Validation prc-auc = 0.392292
Epoch 42
Validation prc-auc = 0.375718
Epoch 43
Validation prc-auc = 0.380410
Epoch 44
Loss = 6.1251e+00, PNorm = 69.3765, GNorm = 400.2878, lr_0 = 9.3925e-04
Validation prc-auc = 0.319152
Epoch 45
Validation prc-auc = 0.327225
Epoch 46
Validation prc-auc = 0.355133
Epoch 47
Validation prc-auc = 0.354431
Epoch 48
Validation prc-auc = 0.356922
Epoch 49
Loss = 8.1446e+00, PNorm = 69.6088, GNorm = 377.2217, lr_0 = 9.3122e-04
Validation prc-auc = 0.386063
Epoch 50
Validation prc-auc = 0.369046
Epoch 51
Validation prc-auc = 0.416610
Epoch 52
Validation prc-auc = 0.396075
Epoch 53
Validation prc-auc = 0.395584
Epoch 54
Loss = 5.5806e+00, PNorm = 69.9229, GNorm = 435.9050, lr_0 = 9.2326e-04
Validation prc-auc = 0.392528
Epoch 55
Validation prc-auc = 0.353928
Epoch 56
Validation prc-auc = 0.346745
Epoch 57
Validation prc-auc = 0.364948
Epoch 58
Validation prc-auc = 0.313470
Epoch 59
Loss = 8.3285e+00, PNorm = 70.3121, GNorm = 570.5118, lr_0 = 9.1537e-04
Validation prc-auc = 0.274717
Epoch 60
Validation prc-auc = 0.346587
Epoch 61
Validation prc-auc = 0.374036
Epoch 62
Validation prc-auc = 0.380264
Epoch 63
Validation prc-auc = 0.370674
Epoch 64
Loss = 8.3797e+00, PNorm = 70.7206, GNorm = 778.2937, lr_0 = 9.0754e-04
Validation prc-auc = 0.375380
Epoch 65
Validation prc-auc = 0.423237
Epoch 66
Validation prc-auc = 0.398430
Epoch 67
Validation prc-auc = 0.416035
Epoch 68
Validation prc-auc = 0.452335
Epoch 69
Loss = 4.8272e+00, PNorm = 71.1718, GNorm = 793.0006, lr_0 = 8.9978e-04
Validation prc-auc = 0.428466
Epoch 70
Validation prc-auc = 0.425568
Epoch 71
Validation prc-auc = 0.395481
Epoch 72
Validation prc-auc = 0.399594
Epoch 73
Validation prc-auc = 0.426906
Epoch 74
Loss = 5.5055e+00, PNorm = 71.6420, GNorm = 150.0479, lr_0 = 8.9209e-04
Validation prc-auc = 0.408291
Epoch 75
Validation prc-auc = 0.373637
Epoch 76
Validation prc-auc = 0.371629
Epoch 77
Validation prc-auc = 0.407426
Epoch 78
Validation prc-auc = 0.427051
Epoch 79
Loss = 4.2534e+00, PNorm = 71.9933, GNorm = 299.9102, lr_0 = 8.8447e-04
Validation prc-auc = 0.423097
Epoch 80
Validation prc-auc = 0.382845
Epoch 81
Validation prc-auc = 0.405063
Epoch 82
Validation prc-auc = 0.426492
Epoch 83
Validation prc-auc = 0.376531
Epoch 84
Loss = 3.5355e+00, PNorm = 72.3385, GNorm = 392.9160, lr_0 = 8.7691e-04
Validation prc-auc = 0.402035
Epoch 85
Validation prc-auc = 0.401524
Epoch 86
Validation prc-auc = 0.425541
Epoch 87
Validation prc-auc = 0.375548
Epoch 88
Validation prc-auc = 0.371250
Epoch 89
Loss = 2.8714e+00, PNorm = 72.7877, GNorm = 921.5596, lr_0 = 8.6941e-04
Validation prc-auc = 0.332824
Epoch 90
Validation prc-auc = 0.289316
Epoch 91
Validation prc-auc = 0.343505
Epoch 92
Validation prc-auc = 0.414735
Epoch 93
Validation prc-auc = 0.343744
Epoch 94
Loss = 5.6459e+00, PNorm = 73.0875, GNorm = 463.0992, lr_0 = 8.6198e-04
Validation prc-auc = 0.284706
Epoch 95
Validation prc-auc = 0.281467
Epoch 96
Validation prc-auc = 0.279945
Epoch 97
Validation prc-auc = 0.338027
Epoch 98
Validation prc-auc = 0.349400
Epoch 99
Loss = 4.1451e+00, PNorm = 73.5657, GNorm = 503.7495, lr_0 = 8.5461e-04
Validation prc-auc = 0.313669
Epoch 100
Validation prc-auc = 0.316702
Epoch 101
Validation prc-auc = 0.316590
Epoch 102
Validation prc-auc = 0.339140
Epoch 103
Validation prc-auc = 0.323061
Epoch 104
Loss = 1.6138e+00, PNorm = 74.0498, GNorm = 180.1424, lr_0 = 8.4730e-04
Validation prc-auc = 0.314972
Epoch 105
Validation prc-auc = 0.334870
Epoch 106
Validation prc-auc = 0.346896
Epoch 107
Validation prc-auc = 0.344365
Epoch 108
Validation prc-auc = 0.348257
Epoch 109
Loss = 3.4539e+00, PNorm = 74.4310, GNorm = 279.7324, lr_0 = 8.4006e-04
Validation prc-auc = 0.345998
Epoch 110
Validation prc-auc = 0.351141
Epoch 111
Validation prc-auc = 0.355414
Epoch 112
Validation prc-auc = 0.321705
Epoch 113
Validation prc-auc = 0.306238
Epoch 114
Loss = 2.2636e+00, PNorm = 74.8013, GNorm = 230.2547, lr_0 = 8.3288e-04
Validation prc-auc = 0.252777
Epoch 115
Validation prc-auc = 0.216124
Epoch 116
Validation prc-auc = 0.230584
Epoch 117
Validation prc-auc = 0.226101
Epoch 118
Validation prc-auc = 0.231917
Epoch 119
Loss = 2.5591e+00, PNorm = 75.1457, GNorm = 202.8234, lr_0 = 8.2576e-04
Validation prc-auc = 0.245124
Epoch 120
Validation prc-auc = 0.250775
Epoch 121
Validation prc-auc = 0.271259
Epoch 122
Validation prc-auc = 0.265728
Epoch 123
Validation prc-auc = 0.245054
Epoch 124
Loss = 4.8394e+00, PNorm = 75.5434, GNorm = 284.0032, lr_0 = 8.1870e-04
Validation prc-auc = 0.243403
Epoch 125
Validation prc-auc = 0.238001
Epoch 126
Validation prc-auc = 0.234977
Epoch 127
Validation prc-auc = 0.265338
Epoch 128
Validation prc-auc = 0.254901
Epoch 129
Loss = 2.4003e+00, PNorm = 75.8247, GNorm = 660.3612, lr_0 = 8.1170e-04
Validation prc-auc = 0.260721
Epoch 130
Validation prc-auc = 0.256110
Epoch 131
Validation prc-auc = 0.307790
Epoch 132
Validation prc-auc = 0.264505
Epoch 133
Validation prc-auc = 0.268105
Epoch 134
Loss = 2.1538e+00, PNorm = 76.2409, GNorm = 644.4063, lr_0 = 8.0476e-04
Validation prc-auc = 0.258140
Epoch 135
Validation prc-auc = 0.352476
Epoch 136
Validation prc-auc = 0.380938
Epoch 137
Validation prc-auc = 0.322186
Epoch 138
Validation prc-auc = 0.312019
Epoch 139
Loss = 1.3632e+00, PNorm = 76.5227, GNorm = 219.9124, lr_0 = 7.9788e-04
Validation prc-auc = 0.265159
Epoch 140
Validation prc-auc = 0.282461
Epoch 141
Validation prc-auc = 0.392640
Epoch 142
Validation prc-auc = 0.385752
Epoch 143
Validation prc-auc = 0.310168
Epoch 144
Loss = 2.2413e+00, PNorm = 76.7770, GNorm = 82.5275, lr_0 = 7.9106e-04
Validation prc-auc = 0.255349
Epoch 145
Validation prc-auc = 0.254551
Epoch 146
Validation prc-auc = 0.347171
Epoch 147
Validation prc-auc = 0.346169
Epoch 148
Validation prc-auc = 0.328657
Epoch 149
Loss = 1.2841e+00, PNorm = 77.0159, GNorm = 115.3853, lr_0 = 7.8430e-04
Validation prc-auc = 0.295016
Epoch 150
Validation prc-auc = 0.287364
Epoch 151
Validation prc-auc = 0.265204
Epoch 152
Validation prc-auc = 0.274443
Epoch 153
Validation prc-auc = 0.326284
Epoch 154
Loss = 1.1723e+00, PNorm = 77.3327, GNorm = 303.8060, lr_0 = 7.7759e-04
Validation prc-auc = 0.304743
Epoch 155
Validation prc-auc = 0.303454
Epoch 156
Validation prc-auc = 0.219663
Epoch 157
Validation prc-auc = 0.171161
Epoch 158
Validation prc-auc = 0.203084
Epoch 159
Loss = 3.3059e-01, PNorm = 77.5333, GNorm = 348.9054, lr_0 = 7.7095e-04
Validation prc-auc = 0.221468
Epoch 160
Validation prc-auc = 0.217620
Epoch 161
Validation prc-auc = 0.188082
Epoch 162
Validation prc-auc = 0.187662
Epoch 163
Validation prc-auc = 0.193488
Epoch 164
Loss = 6.9048e-01, PNorm = 77.8367, GNorm = 155.6478, lr_0 = 7.6436e-04
Validation prc-auc = 0.224455
Epoch 165
Validation prc-auc = 0.228487
Epoch 166
Validation prc-auc = 0.208440
Epoch 167
Validation prc-auc = 0.213726
Epoch 168
Validation prc-auc = 0.251076
Epoch 169
Loss = 7.1976e-01, PNorm = 78.0720, GNorm = 531.4500, lr_0 = 7.5782e-04
Validation prc-auc = 0.253162
Epoch 170
Validation prc-auc = 0.244584
Epoch 171
Validation prc-auc = 0.202805
Epoch 172
Validation prc-auc = 0.196465
Epoch 173
Validation prc-auc = 0.249813
Epoch 174
Loss = 1.2141e+00, PNorm = 78.3328, GNorm = 406.1748, lr_0 = 7.5134e-04
Validation prc-auc = 0.271101
Epoch 175
Validation prc-auc = 0.233533
Epoch 176
Validation prc-auc = 0.226780
Epoch 177
Validation prc-auc = 0.208931
Epoch 178
Validation prc-auc = 0.163540
Epoch 179
Loss = 3.9469e-01, PNorm = 78.5089, GNorm = 113.1525, lr_0 = 7.4492e-04
Validation prc-auc = 0.150960
Epoch 180
Validation prc-auc = 0.166628
Epoch 181
Validation prc-auc = 0.202859
Epoch 182
Validation prc-auc = 0.237816
Epoch 183
Validation prc-auc = 0.261829
Epoch 184
Loss = 9.4794e-01, PNorm = 78.7023, GNorm = 172.2814, lr_0 = 7.3855e-04
Validation prc-auc = 0.299143
Epoch 185
Validation prc-auc = 0.304980
Epoch 186
Validation prc-auc = 0.257965
Epoch 187
Validation prc-auc = 0.268740
Epoch 188
Validation prc-auc = 0.318025
Epoch 189
Loss = 4.1388e-01, PNorm = 78.9778, GNorm = 87.6872, lr_0 = 7.3224e-04
Validation prc-auc = 0.313780
Epoch 190
Validation prc-auc = 0.301787
Epoch 191
Validation prc-auc = 0.320285
Epoch 192
Validation prc-auc = 0.327272
Epoch 193
Validation prc-auc = 0.299692
Epoch 194
Loss = 1.7253e+00, PNorm = 79.2433, GNorm = 377.2639, lr_0 = 7.2598e-04
Validation prc-auc = 0.290162
Epoch 195
Validation prc-auc = 0.289768
Epoch 196
Validation prc-auc = 0.273086
Epoch 197
Validation prc-auc = 0.245348
Epoch 198
Validation prc-auc = 0.213369
Epoch 199
Loss = 1.6423e-01, PNorm = 79.4858, GNorm = 211.7587, lr_0 = 7.1977e-04
Validation prc-auc = 0.261096
Epoch 200
Validation prc-auc = 0.261479
Epoch 201
Validation prc-auc = 0.218603
Epoch 202
Validation prc-auc = 0.224145
Epoch 203
Validation prc-auc = 0.230885
Epoch 204
Loss = 8.4861e-01, PNorm = 79.7339, GNorm = 176.5680, lr_0 = 7.1362e-04
Validation prc-auc = 0.264096
Epoch 205
Validation prc-auc = 0.204723
Epoch 206
Validation prc-auc = 0.255068
Epoch 207
Validation prc-auc = 0.304366
Epoch 208
Validation prc-auc = 0.330508
Epoch 209
Loss = 5.9418e-01, PNorm = 79.8913, GNorm = 93.4515, lr_0 = 7.0752e-04
Validation prc-auc = 0.335591
Epoch 210
Validation prc-auc = 0.291044
Epoch 211
Validation prc-auc = 0.229158
Epoch 212
Validation prc-auc = 0.279781
Epoch 213
Validation prc-auc = 0.307693
Epoch 214
Loss = 1.4219e+00, PNorm = 80.0843, GNorm = 517.1430, lr_0 = 7.0147e-04
Validation prc-auc = 0.259338
Epoch 215
Validation prc-auc = 0.233484
Epoch 216
Validation prc-auc = 0.180040
Epoch 217
Validation prc-auc = 0.164702
Epoch 218
Validation prc-auc = 0.159173
Epoch 219
Loss = 6.2999e-01, PNorm = 80.3356, GNorm = 262.2919, lr_0 = 6.9548e-04
Validation prc-auc = 0.163651
Epoch 220
Validation prc-auc = 0.192550
Epoch 221
Validation prc-auc = 0.177881
Epoch 222
Validation prc-auc = 0.178500
Epoch 223
Validation prc-auc = 0.152165
Epoch 224
Loss = 1.1814e+00, PNorm = 80.5341, GNorm = 992.0989, lr_0 = 6.8953e-04
Validation prc-auc = 0.156180
Epoch 225
Validation prc-auc = 0.266417
Epoch 226
Validation prc-auc = 0.352808
Epoch 227
Validation prc-auc = 0.278708
Epoch 228
Validation prc-auc = 0.230933
Epoch 229
Loss = 2.0344e-01, PNorm = 80.7325, GNorm = 85.6089, lr_0 = 6.8364e-04
Validation prc-auc = 0.182848
Epoch 230
Validation prc-auc = 0.165982
Epoch 231
Validation prc-auc = 0.176761
Epoch 232
Validation prc-auc = 0.224886
Epoch 233
Validation prc-auc = 0.251355
Epoch 234
Loss = 6.1795e-01, PNorm = 81.0395, GNorm = 412.3341, lr_0 = 6.7779e-04
Validation prc-auc = 0.217188
Epoch 235
Validation prc-auc = 0.178840
Epoch 236
Validation prc-auc = 0.179079
Epoch 237
Validation prc-auc = 0.218766
Epoch 238
Validation prc-auc = 0.188074
Epoch 239
Loss = 1.2326e+00, PNorm = 81.2784, GNorm = 594.7036, lr_0 = 6.7200e-04
Validation prc-auc = 0.227246
Epoch 240
Validation prc-auc = 0.262905
Epoch 241
Validation prc-auc = 0.259154
Epoch 242
Validation prc-auc = 0.222167
Epoch 243
Validation prc-auc = 0.167996
Epoch 244
Loss = 6.1763e-01, PNorm = 81.4753, GNorm = 241.1623, lr_0 = 6.6625e-04
Validation prc-auc = 0.163413
Epoch 245
Validation prc-auc = 0.173226
Epoch 246
Validation prc-auc = 0.196814
Epoch 247
Validation prc-auc = 0.237856
Epoch 248
Validation prc-auc = 0.205210
Epoch 249
Loss = 2.8801e-02, PNorm = 81.6507, GNorm = 188.9154, lr_0 = 6.6056e-04
Validation prc-auc = 0.202119
Epoch 250
Validation prc-auc = 0.200227
Epoch 251
Validation prc-auc = 0.178985
Epoch 252
Validation prc-auc = 0.182313
Epoch 253
Validation prc-auc = 0.176023
Epoch 254
Loss = 2.8355e-01, PNorm = 81.7845, GNorm = 0.5146, lr_0 = 6.5491e-04
Validation prc-auc = 0.173878
Epoch 255
Validation prc-auc = 0.174385
Epoch 256
Validation prc-auc = 0.166570
Epoch 257
Validation prc-auc = 0.197794
Epoch 258
Validation prc-auc = 0.192179
Epoch 259
Loss = 6.1686e-02, PNorm = 81.9713, GNorm = 50.3680, lr_0 = 6.4931e-04
Validation prc-auc = 0.190812
Epoch 260
Validation prc-auc = 0.181840
Epoch 261
Validation prc-auc = 0.182121
Epoch 262
Validation prc-auc = 0.149741
Epoch 263
Validation prc-auc = 0.146910
Epoch 264
Loss = 8.1548e-01, PNorm = 82.1450, GNorm = 43.7490, lr_0 = 6.4376e-04
Validation prc-auc = 0.153768
Epoch 265
Validation prc-auc = 0.189497
Epoch 266
Validation prc-auc = 0.188909
Epoch 267
Validation prc-auc = 0.189826
Epoch 268
Validation prc-auc = 0.154787
Epoch 269
Loss = 6.4557e-01, PNorm = 82.2696, GNorm = 241.5542, lr_0 = 6.3826e-04
Validation prc-auc = 0.157969
Epoch 270
Validation prc-auc = 0.169487
Epoch 271
Validation prc-auc = 0.203516
Epoch 272
Validation prc-auc = 0.209416
Epoch 273
Validation prc-auc = 0.244377
Epoch 274
Loss = 6.6048e-01, PNorm = 82.3685, GNorm = 481.8176, lr_0 = 6.3280e-04
Validation prc-auc = 0.218262
Epoch 275
Validation prc-auc = 0.212652
Epoch 276
Validation prc-auc = 0.211444
Epoch 277
Validation prc-auc = 0.212999
Epoch 278
Validation prc-auc = 0.208045
Epoch 279
Loss = 2.3376e-01, PNorm = 82.4991, GNorm = 340.9415, lr_0 = 6.2739e-04
Validation prc-auc = 0.219546
Epoch 280
Validation prc-auc = 0.256881
Epoch 281
Validation prc-auc = 0.226868
Epoch 282
Validation prc-auc = 0.230722
Epoch 283
Validation prc-auc = 0.250217
Epoch 284
Loss = 1.0711e-01, PNorm = 82.6443, GNorm = 385.1351, lr_0 = 6.2203e-04
Validation prc-auc = 0.249029
Epoch 285
Validation prc-auc = 0.261884
Epoch 286
Validation prc-auc = 0.272650
Epoch 287
Validation prc-auc = 0.260531
Epoch 288
Validation prc-auc = 0.206844
Epoch 289
Loss = 8.1203e-02, PNorm = 82.7342, GNorm = 199.9252, lr_0 = 6.1671e-04
Validation prc-auc = 0.193423
Epoch 290
Validation prc-auc = 0.215178
Epoch 291
Validation prc-auc = 0.214861
Epoch 292
Validation prc-auc = 0.216071
Epoch 293
Validation prc-auc = 0.174185
Epoch 294
Loss = 6.2933e-04, PNorm = 82.8102, GNorm = 4.1755, lr_0 = 6.1144e-04
Validation prc-auc = 0.173255
Epoch 295
Validation prc-auc = 0.211099
Epoch 296
Validation prc-auc = 0.199132
Epoch 297
Validation prc-auc = 0.196606
Epoch 298
Validation prc-auc = 0.197004
Epoch 299
Loss = 1.9303e-01, PNorm = 82.8872, GNorm = 79.5702, lr_0 = 6.0621e-04
Validation prc-auc = 0.204778
Model 0 best validation prc-auc = 0.452335 on epoch 68
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.525523
Ensemble test prc-auc = 0.525523
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.439283
Epoch 1
Validation prc-auc = 0.282151
Epoch 2
Validation prc-auc = 0.282507
Epoch 3
Validation prc-auc = 0.422757
Epoch 4
Loss = 3.9988e+01, PNorm = 67.4904, GNorm = 1560.4810, lr_0 = 6.5000e-04
Validation prc-auc = 0.394703
Epoch 5
Validation prc-auc = 0.312966
Epoch 6
Validation prc-auc = 0.285025
Epoch 7
Validation prc-auc = 0.320164
Epoch 8
Validation prc-auc = 0.321045
Epoch 9
Loss = 2.0902e+01, PNorm = 67.8455, GNorm = 434.9466, lr_0 = 9.9743e-04
Validation prc-auc = 0.319204
Epoch 10
Validation prc-auc = 0.404403
Epoch 11
Validation prc-auc = 0.405339
Epoch 12
Validation prc-auc = 0.386444
Epoch 13
Validation prc-auc = 0.377329
Epoch 14
Loss = 1.7218e+01, PNorm = 68.2164, GNorm = 589.9406, lr_0 = 9.8890e-04
Validation prc-auc = 0.369815
Epoch 15
Validation prc-auc = 0.369833
Epoch 16
Validation prc-auc = 0.400331
Epoch 17
Validation prc-auc = 0.398544
Epoch 18
Validation prc-auc = 0.394047
Epoch 19
Loss = 1.5299e+01, PNorm = 68.5035, GNorm = 829.7621, lr_0 = 9.8045e-04
Validation prc-auc = 0.396116
Epoch 20
Validation prc-auc = 0.403853
Epoch 21
Validation prc-auc = 0.369206
Epoch 22
Validation prc-auc = 0.384855
Epoch 23
Validation prc-auc = 0.416495
Epoch 24
Loss = 1.2621e+01, PNorm = 68.7704, GNorm = 838.9052, lr_0 = 9.7207e-04
Validation prc-auc = 0.416882
Epoch 25
Validation prc-auc = 0.415973
Epoch 26
Validation prc-auc = 0.409486
Epoch 27
Validation prc-auc = 0.416519
Epoch 28
Validation prc-auc = 0.418707
Epoch 29
Loss = 1.6334e+01, PNorm = 69.0144, GNorm = 454.4096, lr_0 = 9.6376e-04
Validation prc-auc = 0.414790
Epoch 30
Validation prc-auc = 0.403992
Epoch 31
Validation prc-auc = 0.399914
Epoch 32
Validation prc-auc = 0.391994
Epoch 33
Validation prc-auc = 0.383726
Epoch 34
Loss = 1.5474e+01, PNorm = 69.2553, GNorm = 853.7382, lr_0 = 9.5552e-04
Validation prc-auc = 0.393719
Epoch 35
Validation prc-auc = 0.376538
Epoch 36
Validation prc-auc = 0.321650
Epoch 37
Validation prc-auc = 0.382998
Epoch 38
Validation prc-auc = 0.397397
Epoch 39
Loss = 8.2455e+00, PNorm = 69.5396, GNorm = 500.8117, lr_0 = 9.4735e-04
Validation prc-auc = 0.394144
Epoch 40
Validation prc-auc = 0.375124
Epoch 41
Validation prc-auc = 0.344893
Epoch 42
Validation prc-auc = 0.319801
Epoch 43
Validation prc-auc = 0.360018
Epoch 44
Loss = 9.0466e+00, PNorm = 69.8797, GNorm = 244.4055, lr_0 = 9.3925e-04
Validation prc-auc = 0.409537
Epoch 45
Validation prc-auc = 0.399381
Epoch 46
Validation prc-auc = 0.398767
Epoch 47
Validation prc-auc = 0.397404
Epoch 48
Validation prc-auc = 0.413753
Epoch 49
Loss = 1.0637e+01, PNorm = 70.2118, GNorm = 293.3601, lr_0 = 9.3122e-04
Validation prc-auc = 0.295040
Epoch 50
Validation prc-auc = 0.282837
Epoch 51
Validation prc-auc = 0.282835
Epoch 52
Validation prc-auc = 0.392406
Epoch 53
Validation prc-auc = 0.365405
Epoch 54
Loss = 8.7962e+00, PNorm = 70.5893, GNorm = 558.0505, lr_0 = 9.2326e-04
Validation prc-auc = 0.405677
Epoch 55
Validation prc-auc = 0.301129
Epoch 56
Validation prc-auc = 0.275918
Epoch 57
Validation prc-auc = 0.285238
Epoch 58
Validation prc-auc = 0.317308
Epoch 59
Loss = 1.1954e+01, PNorm = 71.0193, GNorm = 328.8866, lr_0 = 9.1537e-04
Validation prc-auc = 0.318628
Epoch 60
Validation prc-auc = 0.343874
Epoch 61
Validation prc-auc = 0.309068
Epoch 62
Validation prc-auc = 0.303566
Epoch 63
Validation prc-auc = 0.350847
Epoch 64
Loss = 8.4430e+00, PNorm = 71.5799, GNorm = 502.5120, lr_0 = 9.0754e-04
Validation prc-auc = 0.337586
Epoch 65
Validation prc-auc = 0.326225
Epoch 66
Validation prc-auc = 0.289350
Epoch 67
Validation prc-auc = 0.311230
Epoch 68
Validation prc-auc = 0.283685
Epoch 69
Loss = 6.9886e+00, PNorm = 71.9838, GNorm = 332.7198, lr_0 = 8.9978e-04
Validation prc-auc = 0.257546
Epoch 70
Validation prc-auc = 0.251469
Epoch 71
Validation prc-auc = 0.218778
Epoch 72
Validation prc-auc = 0.226707
Epoch 73
Validation prc-auc = 0.277760
Epoch 74
Loss = 4.4893e+00, PNorm = 72.3377, GNorm = 219.9579, lr_0 = 8.9209e-04
Validation prc-auc = 0.373740
Epoch 75
Validation prc-auc = 0.400803
Epoch 76
Validation prc-auc = 0.356183
Epoch 77
Validation prc-auc = 0.354689
Epoch 78
Validation prc-auc = 0.308516
Epoch 79
Loss = 4.4884e+00, PNorm = 72.4940, GNorm = 356.6266, lr_0 = 8.8447e-04
Validation prc-auc = 0.266876
Epoch 80
Validation prc-auc = 0.296505
Epoch 81
Validation prc-auc = 0.254585
Epoch 82
Validation prc-auc = 0.247633
Epoch 83
Validation prc-auc = 0.243016
Epoch 84
Loss = 6.2963e+00, PNorm = 72.7717, GNorm = 842.1152, lr_0 = 8.7691e-04
Validation prc-auc = 0.243869
Epoch 85
Validation prc-auc = 0.214812
Epoch 86
Validation prc-auc = 0.215296
Epoch 87
Validation prc-auc = 0.268574
Epoch 88
Validation prc-auc = 0.349676
Epoch 89
Loss = 4.7217e+00, PNorm = 73.1937, GNorm = 552.2574, lr_0 = 8.6941e-04
Validation prc-auc = 0.249242
Epoch 90
Validation prc-auc = 0.291826
Epoch 91
Validation prc-auc = 0.336053
Epoch 92
Validation prc-auc = 0.305313
Epoch 93
Validation prc-auc = 0.393001
Epoch 94
Loss = 3.3113e+00, PNorm = 73.6099, GNorm = 393.6265, lr_0 = 8.6198e-04
Validation prc-auc = 0.417035
Epoch 95
Validation prc-auc = 0.341750
Epoch 96
Validation prc-auc = 0.311340
Epoch 97
Validation prc-auc = 0.336463
Epoch 98
Validation prc-auc = 0.354019
Epoch 99
Loss = 5.0643e+00, PNorm = 74.0650, GNorm = 877.8647, lr_0 = 8.5461e-04
Validation prc-auc = 0.307621
Epoch 100
Validation prc-auc = 0.266879
Epoch 101
Validation prc-auc = 0.230023
Epoch 102
Validation prc-auc = 0.272102
Epoch 103
Validation prc-auc = 0.386178
Epoch 104
Loss = 3.5502e+00, PNorm = 74.6113, GNorm = 607.1839, lr_0 = 8.4730e-04
Validation prc-auc = 0.276915
Epoch 105
Validation prc-auc = 0.242468
Epoch 106
Validation prc-auc = 0.237489
Epoch 107
Validation prc-auc = 0.247218
Epoch 108
Validation prc-auc = 0.299228
Epoch 109
Loss = 2.3185e+00, PNorm = 75.0756, GNorm = 345.7828, lr_0 = 8.4006e-04
Validation prc-auc = 0.422232
Epoch 110
Validation prc-auc = 0.357009
Epoch 111
Validation prc-auc = 0.375169
Epoch 112
Validation prc-auc = 0.375572
Epoch 113
Validation prc-auc = 0.392091
Epoch 114
Loss = 2.8169e+00, PNorm = 75.5733, GNorm = 394.9218, lr_0 = 8.3288e-04
Validation prc-auc = 0.355372
Epoch 115
Validation prc-auc = 0.289474
Epoch 116
Validation prc-auc = 0.286825
Epoch 117
Validation prc-auc = 0.358479
Epoch 118
Validation prc-auc = 0.329918
Epoch 119
Loss = 1.4392e+00, PNorm = 76.1012, GNorm = 216.5416, lr_0 = 8.2576e-04
Validation prc-auc = 0.269308
Epoch 120
Validation prc-auc = 0.259979
Epoch 121
Validation prc-auc = 0.287793
Epoch 122
Validation prc-auc = 0.355828
Epoch 123
Validation prc-auc = 0.382408
Epoch 124
Loss = 1.7824e+00, PNorm = 76.5362, GNorm = 172.9173, lr_0 = 8.1870e-04
Validation prc-auc = 0.300169
Epoch 125
Validation prc-auc = 0.267487
Epoch 126
Validation prc-auc = 0.274831
Epoch 127
Validation prc-auc = 0.261525
Epoch 128
Validation prc-auc = 0.198554
Epoch 129
Loss = 3.3596e+00, PNorm = 77.0249, GNorm = 317.6159, lr_0 = 8.1170e-04
Validation prc-auc = 0.227900
Epoch 130
Validation prc-auc = 0.228669
Epoch 131
Validation prc-auc = 0.204107
Epoch 132
Validation prc-auc = 0.207637
Epoch 133
Validation prc-auc = 0.211464
Epoch 134
Loss = 3.4150e+00, PNorm = 77.5396, GNorm = 653.1931, lr_0 = 8.0476e-04
Validation prc-auc = 0.290216
Epoch 135
Validation prc-auc = 0.321197
Epoch 136
Validation prc-auc = 0.275662
Epoch 137
Validation prc-auc = 0.270876
Epoch 138
Validation prc-auc = 0.325057
Epoch 139
Loss = 1.1881e+00, PNorm = 78.0855, GNorm = 198.7680, lr_0 = 7.9788e-04
Validation prc-auc = 0.320746
Epoch 140
Validation prc-auc = 0.283821
Epoch 141
Validation prc-auc = 0.263034
Epoch 142
Validation prc-auc = 0.307491
Epoch 143
Validation prc-auc = 0.332489
Epoch 144
Loss = 1.5584e+00, PNorm = 78.4589, GNorm = 422.1782, lr_0 = 7.9106e-04
Validation prc-auc = 0.292225
Epoch 145
Validation prc-auc = 0.294114
Epoch 146
Validation prc-auc = 0.296989
Epoch 147
Validation prc-auc = 0.303753
Epoch 148
Validation prc-auc = 0.296236
Epoch 149
Loss = 7.7447e-01, PNorm = 78.8338, GNorm = 280.5260, lr_0 = 7.8430e-04
Validation prc-auc = 0.333503
Epoch 150
Validation prc-auc = 0.212447
Epoch 151
Validation prc-auc = 0.193996
Epoch 152
Validation prc-auc = 0.219304
Epoch 153
Validation prc-auc = 0.319122
Epoch 154
Loss = 1.8123e+00, PNorm = 79.1961, GNorm = 539.0395, lr_0 = 7.7759e-04
Validation prc-auc = 0.326380
Epoch 155
Validation prc-auc = 0.193062
Epoch 156
Validation prc-auc = 0.192312
Epoch 157
Validation prc-auc = 0.208001
Epoch 158
Validation prc-auc = 0.283432
Epoch 159
Loss = 2.2810e+00, PNorm = 79.5593, GNorm = 981.0767, lr_0 = 7.7095e-04
Validation prc-auc = 0.360727
Epoch 160
Validation prc-auc = 0.200735
Epoch 161
Validation prc-auc = 0.173223
Epoch 162
Validation prc-auc = 0.243549
Epoch 163
Validation prc-auc = 0.326916
Epoch 164
Loss = 1.4011e+00, PNorm = 79.9185, GNorm = 556.8714, lr_0 = 7.6436e-04
Validation prc-auc = 0.376366
Epoch 165
Validation prc-auc = 0.265578
Epoch 166
Validation prc-auc = 0.168627
Epoch 167
Validation prc-auc = 0.150838
Epoch 168
Validation prc-auc = 0.162700
Epoch 169
Loss = 1.8896e+00, PNorm = 80.3049, GNorm = 426.1046, lr_0 = 7.5782e-04
Validation prc-auc = 0.248926
Epoch 170
Validation prc-auc = 0.307151
Epoch 171
Validation prc-auc = 0.275569
Epoch 172
Validation prc-auc = 0.278825
Epoch 173
Validation prc-auc = 0.249540
Epoch 174
Loss = 6.4231e-01, PNorm = 80.7108, GNorm = 155.6327, lr_0 = 7.5134e-04
Validation prc-auc = 0.279807
Epoch 175
Validation prc-auc = 0.250221
Epoch 176
Validation prc-auc = 0.221032
Epoch 177
Validation prc-auc = 0.276960
Epoch 178
Validation prc-auc = 0.227590
Epoch 179
Loss = 5.6484e-01, PNorm = 80.9538, GNorm = 430.9544, lr_0 = 7.4492e-04
Validation prc-auc = 0.195171
Epoch 180
Validation prc-auc = 0.184426
Epoch 181
Validation prc-auc = 0.177868
Epoch 182
Validation prc-auc = 0.170076
Epoch 183
Validation prc-auc = 0.162143
Epoch 184
Loss = 9.4641e-01, PNorm = 81.2622, GNorm = 228.6349, lr_0 = 7.3855e-04
Validation prc-auc = 0.162326
Epoch 185
Validation prc-auc = 0.161829
Epoch 186
Validation prc-auc = 0.203869
Epoch 187
Validation prc-auc = 0.174311
Epoch 188
Validation prc-auc = 0.179451
Epoch 189
Loss = 1.0702e+00, PNorm = 81.5430, GNorm = 206.2881, lr_0 = 7.3224e-04
Validation prc-auc = 0.185836
Epoch 190
Validation prc-auc = 0.297434
Epoch 191
Validation prc-auc = 0.320609
Epoch 192
Validation prc-auc = 0.198586
Epoch 193
Validation prc-auc = 0.220031
Epoch 194
Loss = 9.2956e-01, PNorm = 81.8387, GNorm = 264.4458, lr_0 = 7.2598e-04
Validation prc-auc = 0.247019
Epoch 195
Validation prc-auc = 0.327179
Epoch 196
Validation prc-auc = 0.324697
Epoch 197
Validation prc-auc = 0.263157
Epoch 198
Validation prc-auc = 0.174040
Epoch 199
Loss = 1.8978e-01, PNorm = 81.9996, GNorm = 269.6483, lr_0 = 7.1977e-04
Validation prc-auc = 0.164753
Epoch 200
Validation prc-auc = 0.209103
Epoch 201
Validation prc-auc = 0.220895
Epoch 202
Validation prc-auc = 0.219564
Epoch 203
Validation prc-auc = 0.227846
Epoch 204
Loss = 4.5303e-01, PNorm = 82.1606, GNorm = 71.8307, lr_0 = 7.1362e-04
Validation prc-auc = 0.198740
Epoch 205
Validation prc-auc = 0.239706
Epoch 206
Validation prc-auc = 0.324151
Epoch 207
Validation prc-auc = 0.321213
Epoch 208
Validation prc-auc = 0.319579
Epoch 209
Loss = 3.9602e-01, PNorm = 82.2768, GNorm = 27.3128, lr_0 = 7.0752e-04
Validation prc-auc = 0.311047
Epoch 210
Validation prc-auc = 0.276021
Epoch 211
Validation prc-auc = 0.270682
Epoch 212
Validation prc-auc = 0.229384
Epoch 213
Validation prc-auc = 0.257311
Epoch 214
Loss = 1.4137e+00, PNorm = 82.4604, GNorm = 163.1811, lr_0 = 7.0147e-04
Validation prc-auc = 0.247510
Epoch 215
Validation prc-auc = 0.246357
Epoch 216
Validation prc-auc = 0.180301
Epoch 217
Validation prc-auc = 0.277293
Epoch 218
Validation prc-auc = 0.334186
Epoch 219
Loss = 2.2856e-01, PNorm = 82.6531, GNorm = 158.3192, lr_0 = 6.9548e-04
Validation prc-auc = 0.335269
Epoch 220
Validation prc-auc = 0.264142
Epoch 221
Validation prc-auc = 0.220026
Epoch 222
Validation prc-auc = 0.210310
Epoch 223
Validation prc-auc = 0.285076
Epoch 224
Loss = 4.9015e-01, PNorm = 82.8315, GNorm = 212.9861, lr_0 = 6.8953e-04
Validation prc-auc = 0.312957
Epoch 225
Validation prc-auc = 0.305825
Epoch 226
Validation prc-auc = 0.281410
Epoch 227
Validation prc-auc = 0.177980
Epoch 228
Validation prc-auc = 0.157083
Epoch 229
Loss = 2.0132e+00, PNorm = 83.1348, GNorm = 238.9872, lr_0 = 6.8364e-04
Validation prc-auc = 0.171881
Epoch 230
Validation prc-auc = 0.257330
Epoch 231
Validation prc-auc = 0.296018
Epoch 232
Validation prc-auc = 0.329294
Epoch 233
Validation prc-auc = 0.335317
Epoch 234
Loss = 1.1838e+00, PNorm = 83.3256, GNorm = 428.5164, lr_0 = 6.7779e-04
Validation prc-auc = 0.321616
Epoch 235
Validation prc-auc = 0.297321
Epoch 236
Validation prc-auc = 0.324509
Epoch 237
Validation prc-auc = 0.323285
Epoch 238
Validation prc-auc = 0.340301
Epoch 239
Loss = 3.0027e-01, PNorm = 83.4681, GNorm = 6.9859, lr_0 = 6.7200e-04
Validation prc-auc = 0.337380
Epoch 240
Validation prc-auc = 0.330583
Epoch 241
Validation prc-auc = 0.309863
Epoch 242
Validation prc-auc = 0.318530
Epoch 243
Validation prc-auc = 0.327467
Epoch 244
Loss = 2.0370e-01, PNorm = 83.5825, GNorm = 238.6020, lr_0 = 6.6625e-04
Validation prc-auc = 0.340246
Epoch 245
Validation prc-auc = 0.364932
Epoch 246
Validation prc-auc = 0.352402
Epoch 247
Validation prc-auc = 0.329349
Epoch 248
Validation prc-auc = 0.329682
Epoch 249
Loss = 3.2489e-01, PNorm = 83.6804, GNorm = 90.9008, lr_0 = 6.6056e-04
Validation prc-auc = 0.351916
Epoch 250
Validation prc-auc = 0.338008
Epoch 251
Validation prc-auc = 0.339344
Epoch 252
Validation prc-auc = 0.355418
Epoch 253
Validation prc-auc = 0.353453
Epoch 254
Loss = 2.6098e-01, PNorm = 83.8042, GNorm = 10.2219, lr_0 = 6.5491e-04
Validation prc-auc = 0.373956
Epoch 255
Validation prc-auc = 0.354569
Epoch 256
Validation prc-auc = 0.351234
Epoch 257
Validation prc-auc = 0.344366
Epoch 258
Validation prc-auc = 0.312534
Epoch 259
Loss = 3.1674e-01, PNorm = 84.0444, GNorm = 6.7163, lr_0 = 6.4931e-04
Validation prc-auc = 0.290748
Epoch 260
Validation prc-auc = 0.256071
Epoch 261
Validation prc-auc = 0.245701
Epoch 262
Validation prc-auc = 0.281585
Epoch 263
Validation prc-auc = 0.287068
Epoch 264
Loss = 4.3893e-02, PNorm = 84.2415, GNorm = 2.9352, lr_0 = 6.4376e-04
Validation prc-auc = 0.282033
Epoch 265
Validation prc-auc = 0.310392
Epoch 266
Validation prc-auc = 0.306785
Epoch 267
Validation prc-auc = 0.224335
Epoch 268
Validation prc-auc = 0.225370
Epoch 269
Loss = 1.3571e-01, PNorm = 84.3801, GNorm = 0.3287, lr_0 = 6.3826e-04
Validation prc-auc = 0.209550
Epoch 270
Validation prc-auc = 0.253446
Epoch 271
Validation prc-auc = 0.307774
Epoch 272
Validation prc-auc = 0.315490
Epoch 273
Validation prc-auc = 0.309629
Epoch 274
Loss = 1.6930e-01, PNorm = 84.4227, GNorm = 3.3398, lr_0 = 6.3280e-04
Validation prc-auc = 0.330162
Epoch 275
Validation prc-auc = 0.314830
Epoch 276
Validation prc-auc = 0.300536
Epoch 277
Validation prc-auc = 0.316730
Epoch 278
Validation prc-auc = 0.375746
Epoch 279
Loss = 6.6291e-02, PNorm = 84.4606, GNorm = 0.6419, lr_0 = 6.2739e-04
Validation prc-auc = 0.368876
Epoch 280
Validation prc-auc = 0.363994
Epoch 281
Validation prc-auc = 0.252213
Epoch 282
Validation prc-auc = 0.178852
Epoch 283
Validation prc-auc = 0.174509
Epoch 284
Loss = 3.1966e-01, PNorm = 84.5264, GNorm = 181.8405, lr_0 = 6.2203e-04
Validation prc-auc = 0.215267
Epoch 285
Validation prc-auc = 0.271739
Epoch 286
Validation prc-auc = 0.271820
Epoch 287
Validation prc-auc = 0.276218
Epoch 288
Validation prc-auc = 0.253744
Epoch 289
Loss = 6.2339e-01, PNorm = 84.6372, GNorm = 55.0427, lr_0 = 6.1671e-04
Validation prc-auc = 0.201054
Epoch 290
Validation prc-auc = 0.197538
Epoch 291
Validation prc-auc = 0.206331
Epoch 292
Validation prc-auc = 0.215562
Epoch 293
Validation prc-auc = 0.210239
Epoch 294
Loss = 2.8420e-01, PNorm = 84.7960, GNorm = 1.0721, lr_0 = 6.1144e-04
Validation prc-auc = 0.210196
Epoch 295
Validation prc-auc = 0.213656
Epoch 296
Validation prc-auc = 0.219238
Epoch 297
Validation prc-auc = 0.244109
Epoch 298
Validation prc-auc = 0.252354
Epoch 299
Loss = 6.0603e-01, PNorm = 84.8816, GNorm = 370.0818, lr_0 = 6.0621e-04
Validation prc-auc = 0.284632
Model 0 best validation prc-auc = 0.439283 on epoch 0
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.506967
Ensemble test prc-auc = 0.506967
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.442454
Epoch 1
Validation prc-auc = 0.288138
Epoch 2
Validation prc-auc = 0.279046
Epoch 3
Validation prc-auc = 0.369555
Epoch 4
Loss = 3.3995e+01, PNorm = 67.4851, GNorm = 674.7129, lr_0 = 6.5000e-04
Validation prc-auc = 0.399704
Epoch 5
Validation prc-auc = 0.378237
Epoch 6
Validation prc-auc = 0.382098
Epoch 7
Validation prc-auc = 0.377929
Epoch 8
Validation prc-auc = 0.354837
Epoch 9
Loss = 2.1186e+01, PNorm = 67.7784, GNorm = 385.9290, lr_0 = 9.9743e-04
Validation prc-auc = 0.356851
Epoch 10
Validation prc-auc = 0.366507
Epoch 11
Validation prc-auc = 0.368397
Epoch 12
Validation prc-auc = 0.380350
Epoch 13
Validation prc-auc = 0.391447
Epoch 14
Loss = 2.4138e+01, PNorm = 68.0882, GNorm = 337.5558, lr_0 = 9.8890e-04
Validation prc-auc = 0.410926
Epoch 15
Validation prc-auc = 0.405632
Epoch 16
Validation prc-auc = 0.389989
Epoch 17
Validation prc-auc = 0.377735
Epoch 18
Validation prc-auc = 0.380622
Epoch 19
Loss = 1.4511e+01, PNorm = 68.3783, GNorm = 663.6654, lr_0 = 9.8045e-04
Validation prc-auc = 0.419598
Epoch 20
Validation prc-auc = 0.378941
Epoch 21
Validation prc-auc = 0.368768
Epoch 22
Validation prc-auc = 0.379992
Epoch 23
Validation prc-auc = 0.355261
Epoch 24
Loss = 1.3931e+01, PNorm = 68.6942, GNorm = 702.9929, lr_0 = 9.7207e-04
Validation prc-auc = 0.329708
Epoch 25
Validation prc-auc = 0.329306
Epoch 26
Validation prc-auc = 0.345473
Epoch 27
Validation prc-auc = 0.369755
Epoch 28
Validation prc-auc = 0.367069
Epoch 29
Loss = 1.3364e+01, PNorm = 68.9941, GNorm = 539.6590, lr_0 = 9.6376e-04
Validation prc-auc = 0.366847
Epoch 30
Validation prc-auc = 0.355648
Epoch 31
Validation prc-auc = 0.380137
Epoch 32
Validation prc-auc = 0.345408
Epoch 33
Validation prc-auc = 0.477630
Epoch 34
Loss = 1.9950e+01, PNorm = 69.4170, GNorm = 869.1863, lr_0 = 9.5552e-04
Validation prc-auc = 0.343172
Epoch 35
Validation prc-auc = 0.325798
Epoch 36
Validation prc-auc = 0.367462
Epoch 37
Validation prc-auc = 0.326444
Epoch 38
Validation prc-auc = 0.328997
Epoch 39
Loss = 8.3324e+00, PNorm = 69.6953, GNorm = 1260.3978, lr_0 = 9.4735e-04
Validation prc-auc = 0.322937
Epoch 40
Validation prc-auc = 0.370010
Epoch 41
Validation prc-auc = 0.377273
Epoch 42
Validation prc-auc = 0.392581
Epoch 43
Validation prc-auc = 0.332070
Epoch 44
Loss = 7.6796e+00, PNorm = 70.0039, GNorm = 212.1066, lr_0 = 9.3925e-04
Validation prc-auc = 0.346019
Epoch 45
Validation prc-auc = 0.335730
Epoch 46
Validation prc-auc = 0.405480
Epoch 47
Validation prc-auc = 0.396803
Epoch 48
Validation prc-auc = 0.397026
Epoch 49
Loss = 5.8073e+00, PNorm = 70.2643, GNorm = 204.2221, lr_0 = 9.3122e-04
Validation prc-auc = 0.412243
Epoch 50
Validation prc-auc = 0.427423
Epoch 51
Validation prc-auc = 0.401609
Epoch 52
Validation prc-auc = 0.427665
Epoch 53
Validation prc-auc = 0.413195
Epoch 54
Loss = 7.0047e+00, PNorm = 70.5377, GNorm = 388.9265, lr_0 = 9.2326e-04
Validation prc-auc = 0.413071
Epoch 55
Validation prc-auc = 0.401879
Epoch 56
Validation prc-auc = 0.415687
Epoch 57
Validation prc-auc = 0.382179
Epoch 58
Validation prc-auc = 0.391978
Epoch 59
Loss = 1.0357e+01, PNorm = 70.7739, GNorm = 334.8045, lr_0 = 9.1537e-04
Validation prc-auc = 0.372153
Epoch 60
Validation prc-auc = 0.400006
Epoch 61
Validation prc-auc = 0.310667
Epoch 62
Validation prc-auc = 0.257564
Epoch 63
Validation prc-auc = 0.258759
Epoch 64
Loss = 7.1680e+00, PNorm = 71.0177, GNorm = 964.4628, lr_0 = 9.0754e-04
Validation prc-auc = 0.301433
Epoch 65
Validation prc-auc = 0.375708
Epoch 66
Validation prc-auc = 0.375175
Epoch 67
Validation prc-auc = 0.353544
Epoch 68
Validation prc-auc = 0.274227
Epoch 69
Loss = 7.4633e+00, PNorm = 71.3568, GNorm = 1000.6891, lr_0 = 8.9978e-04
Validation prc-auc = 0.266811
Epoch 70
Validation prc-auc = 0.270019
Epoch 71
Validation prc-auc = 0.351797
Epoch 72
Validation prc-auc = 0.378117
Epoch 73
Validation prc-auc = 0.379216
Epoch 74
Loss = 5.1928e+00, PNorm = 71.6765, GNorm = 151.6271, lr_0 = 8.9209e-04
Validation prc-auc = 0.366817
Epoch 75
Validation prc-auc = 0.341650
Epoch 76
Validation prc-auc = 0.367450
Epoch 77
Validation prc-auc = 0.409952
Epoch 78
Validation prc-auc = 0.389514
Epoch 79
Loss = 6.7034e+00, PNorm = 71.9960, GNorm = 235.6709, lr_0 = 8.8447e-04
Validation prc-auc = 0.362048
Epoch 80
Validation prc-auc = 0.367023
Epoch 81
Validation prc-auc = 0.364669
Epoch 82
Validation prc-auc = 0.364246
Epoch 83
Validation prc-auc = 0.374410
Epoch 84
Loss = 4.0016e+00, PNorm = 72.3594, GNorm = 267.7136, lr_0 = 8.7691e-04
Validation prc-auc = 0.341511
Epoch 85
Validation prc-auc = 0.307600
Epoch 86
Validation prc-auc = 0.322141
Epoch 87
Validation prc-auc = 0.341961
Epoch 88
Validation prc-auc = 0.291070
Epoch 89
Loss = 8.0431e+00, PNorm = 72.6970, GNorm = 508.1003, lr_0 = 8.6941e-04
Validation prc-auc = 0.255654
Epoch 90
Validation prc-auc = 0.274292
Epoch 91
Validation prc-auc = 0.292107
Epoch 92
Validation prc-auc = 0.306919
Epoch 93
Validation prc-auc = 0.311840
Epoch 94
Loss = 4.5116e+00, PNorm = 73.0638, GNorm = 654.2405, lr_0 = 8.6198e-04
Validation prc-auc = 0.259549
Epoch 95
Validation prc-auc = 0.257561
Epoch 96
Validation prc-auc = 0.280532
Epoch 97
Validation prc-auc = 0.329657
Epoch 98
Validation prc-auc = 0.381930
Epoch 99
Loss = 4.1585e+00, PNorm = 73.3317, GNorm = 163.4618, lr_0 = 8.5461e-04
Validation prc-auc = 0.313538
Epoch 100
Validation prc-auc = 0.262921
Epoch 101
Validation prc-auc = 0.277245
Epoch 102
Validation prc-auc = 0.275708
Epoch 103
Validation prc-auc = 0.330137
Epoch 104
Loss = 4.8961e+00, PNorm = 73.8169, GNorm = 494.5236, lr_0 = 8.4730e-04
Validation prc-auc = 0.416536
Epoch 105
Validation prc-auc = 0.439476
Epoch 106
Validation prc-auc = 0.368541
Epoch 107
Validation prc-auc = 0.320434
Epoch 108
Validation prc-auc = 0.303671
Epoch 109
Loss = 4.5278e+00, PNorm = 74.2497, GNorm = 255.7883, lr_0 = 8.4006e-04
Validation prc-auc = 0.411695
Epoch 110
Validation prc-auc = 0.408201
Epoch 111
Validation prc-auc = 0.264022
Epoch 112
Validation prc-auc = 0.216441
Epoch 113
Validation prc-auc = 0.214370
Epoch 114
Loss = 4.2474e+00, PNorm = 74.6343, GNorm = 193.5717, lr_0 = 8.3288e-04
Validation prc-auc = 0.211091
Epoch 115
Validation prc-auc = 0.297151
Epoch 116
Validation prc-auc = 0.361383
Epoch 117
Validation prc-auc = 0.451608
Epoch 118
Validation prc-auc = 0.368511
Epoch 119
Loss = 5.2456e+00, PNorm = 75.1554, GNorm = 721.8384, lr_0 = 8.2576e-04
Validation prc-auc = 0.376059
Epoch 120
Validation prc-auc = 0.379745
Epoch 121
Validation prc-auc = 0.322015
Epoch 122
Validation prc-auc = 0.313838
Epoch 123
Validation prc-auc = 0.310156
Epoch 124
Loss = 3.4148e+00, PNorm = 75.5606, GNorm = 458.5529, lr_0 = 8.1870e-04
Validation prc-auc = 0.305295
Epoch 125
Validation prc-auc = 0.202935
Epoch 126
Validation prc-auc = 0.192018
Epoch 127
Validation prc-auc = 0.216929
Epoch 128
Validation prc-auc = 0.219922
Epoch 129
Loss = 1.3228e+00, PNorm = 75.9200, GNorm = 176.3656, lr_0 = 8.1170e-04
Validation prc-auc = 0.228154
Epoch 130
Validation prc-auc = 0.242476
Epoch 131
Validation prc-auc = 0.261482
Epoch 132
Validation prc-auc = 0.290488
Epoch 133
Validation prc-auc = 0.305613
Epoch 134
Loss = 1.5081e+00, PNorm = 76.3282, GNorm = 545.8420, lr_0 = 8.0476e-04
Validation prc-auc = 0.400606
Epoch 135
Validation prc-auc = 0.435012
Epoch 136
Validation prc-auc = 0.435958
Epoch 137
Validation prc-auc = 0.436697
Epoch 138
Validation prc-auc = 0.425895
Epoch 139
Loss = 2.0207e+00, PNorm = 76.6327, GNorm = 200.3290, lr_0 = 7.9788e-04
Validation prc-auc = 0.368459
Epoch 140
Validation prc-auc = 0.427276
Epoch 141
Validation prc-auc = 0.401002
Epoch 142
Validation prc-auc = 0.385546
Epoch 143
Validation prc-auc = 0.254555
Epoch 144
Loss = 2.7303e+00, PNorm = 76.9169, GNorm = 641.9355, lr_0 = 7.9106e-04
Validation prc-auc = 0.251034
Epoch 145
Validation prc-auc = 0.422200
Epoch 146
Validation prc-auc = 0.436852
Epoch 147
Validation prc-auc = 0.392972
Epoch 148
Validation prc-auc = 0.320266
Epoch 149
Loss = 1.9608e+00, PNorm = 77.1836, GNorm = 677.4895, lr_0 = 7.8430e-04
Validation prc-auc = 0.326165
Epoch 150
Validation prc-auc = 0.355002
Epoch 151
Validation prc-auc = 0.322006
Epoch 152
Validation prc-auc = 0.277634
Epoch 153
Validation prc-auc = 0.231951
Epoch 154
Loss = 1.0235e+00, PNorm = 77.3985, GNorm = 100.0027, lr_0 = 7.7759e-04
Validation prc-auc = 0.254577
Epoch 155
Validation prc-auc = 0.260894
Epoch 156
Validation prc-auc = 0.336352
Epoch 157
Validation prc-auc = 0.358322
Epoch 158
Validation prc-auc = 0.397883
Epoch 159
Loss = 1.9871e+00, PNorm = 77.5954, GNorm = 266.0583, lr_0 = 7.7095e-04
Validation prc-auc = 0.348193
Epoch 160
Validation prc-auc = 0.302038
Epoch 161
Validation prc-auc = 0.279582
Epoch 162
Validation prc-auc = 0.269031
Epoch 163
Validation prc-auc = 0.202023
Epoch 164
Loss = 2.0789e+00, PNorm = 77.7507, GNorm = 380.5115, lr_0 = 7.6436e-04
Validation prc-auc = 0.183728
Epoch 165
Validation prc-auc = 0.272887
Epoch 166
Validation prc-auc = 0.305094
Epoch 167
Validation prc-auc = 0.343085
Epoch 168
Validation prc-auc = 0.352227
Epoch 169
Loss = 2.0942e+00, PNorm = 78.0673, GNorm = 549.4548, lr_0 = 7.5782e-04
Validation prc-auc = 0.345842
Epoch 170
Validation prc-auc = 0.312411
Epoch 171
Validation prc-auc = 0.197408
Epoch 172
Validation prc-auc = 0.186315
Epoch 173
Validation prc-auc = 0.198867
Epoch 174
Loss = 1.5793e+00, PNorm = 78.3612, GNorm = 112.1576, lr_0 = 7.5134e-04
Validation prc-auc = 0.218190
Epoch 175
Validation prc-auc = 0.238345
Epoch 176
Validation prc-auc = 0.337642
Epoch 177
Validation prc-auc = 0.395550
Epoch 178
Validation prc-auc = 0.368993
Epoch 179
Loss = 3.6350e-01, PNorm = 78.6189, GNorm = 158.6914, lr_0 = 7.4492e-04
Validation prc-auc = 0.395252
Epoch 180
Validation prc-auc = 0.420160
Epoch 181
Validation prc-auc = 0.411166
Epoch 182
Validation prc-auc = 0.394614
Epoch 183
Validation prc-auc = 0.367916
Epoch 184
Loss = 6.5381e-01, PNorm = 78.8897, GNorm = 81.4931, lr_0 = 7.3855e-04
Validation prc-auc = 0.233650
Epoch 185
Validation prc-auc = 0.330581
Epoch 186
Validation prc-auc = 0.385796
Epoch 187
Validation prc-auc = 0.415885
Epoch 188
Validation prc-auc = 0.336601
Epoch 189
Loss = 8.8428e-01, PNorm = 79.1729, GNorm = 176.2876, lr_0 = 7.3224e-04
Validation prc-auc = 0.238246
Epoch 190
Validation prc-auc = 0.194631
Epoch 191
Validation prc-auc = 0.260097
Epoch 192
Validation prc-auc = 0.244342
Epoch 193
Validation prc-auc = 0.232159
Epoch 194
Loss = 8.0759e-01, PNorm = 79.4146, GNorm = 317.5984, lr_0 = 7.2598e-04
Validation prc-auc = 0.235574
Epoch 195
Validation prc-auc = 0.230866
Epoch 196
Validation prc-auc = 0.204900
Epoch 197
Validation prc-auc = 0.171768
Epoch 198
Validation prc-auc = 0.252280
Epoch 199
Loss = 2.6376e+00, PNorm = 79.6650, GNorm = 534.7586, lr_0 = 7.1977e-04
Validation prc-auc = 0.255151
Epoch 200
Validation prc-auc = 0.284400
Epoch 201
Validation prc-auc = 0.216664
Epoch 202
Validation prc-auc = 0.193974
Epoch 203
Validation prc-auc = 0.177249
Epoch 204
Loss = 6.1672e-01, PNorm = 79.9436, GNorm = 172.4276, lr_0 = 7.1362e-04
Validation prc-auc = 0.256079
Epoch 205
Validation prc-auc = 0.310526
Epoch 206
Validation prc-auc = 0.256337
Epoch 207
Validation prc-auc = 0.205596
Epoch 208
Validation prc-auc = 0.208503
Epoch 209
Loss = 1.3086e+00, PNorm = 80.1868, GNorm = 107.4839, lr_0 = 7.0752e-04
Validation prc-auc = 0.219535
Epoch 210
Validation prc-auc = 0.245788
Epoch 211
Validation prc-auc = 0.254863
Epoch 212
Validation prc-auc = 0.341749
Epoch 213
Validation prc-auc = 0.367487
Epoch 214
Loss = 9.8313e-01, PNorm = 80.4687, GNorm = 369.2986, lr_0 = 7.0147e-04
Validation prc-auc = 0.420879
Epoch 215
Validation prc-auc = 0.388262
Epoch 216
Validation prc-auc = 0.375688
Epoch 217
Validation prc-auc = 0.300127
Epoch 218
Validation prc-auc = 0.284501
Epoch 219
Loss = 5.8245e-01, PNorm = 80.6687, GNorm = 58.6560, lr_0 = 6.9548e-04
Validation prc-auc = 0.296031
Epoch 220
Validation prc-auc = 0.279863
Epoch 221
Validation prc-auc = 0.269901
Epoch 222
Validation prc-auc = 0.258441
Epoch 223
Validation prc-auc = 0.160743
Epoch 224
Loss = 4.7515e-01, PNorm = 80.9232, GNorm = 184.4308, lr_0 = 6.8953e-04
Validation prc-auc = 0.150971
Epoch 225
Validation prc-auc = 0.152395
Epoch 226
Validation prc-auc = 0.238764
Epoch 227
Validation prc-auc = 0.242976
Epoch 228
Validation prc-auc = 0.243488
Epoch 229
Loss = 1.1812e+00, PNorm = 81.1521, GNorm = 148.8650, lr_0 = 6.8364e-04
Validation prc-auc = 0.240336
Epoch 230
Validation prc-auc = 0.159141
Epoch 231
Validation prc-auc = 0.205385
Epoch 232
Validation prc-auc = 0.222836
Epoch 233
Validation prc-auc = 0.296913
Epoch 234
Loss = 5.0975e-01, PNorm = 81.3918, GNorm = 166.3901, lr_0 = 6.7779e-04
Validation prc-auc = 0.333093
Epoch 235
Validation prc-auc = 0.319593
Epoch 236
Validation prc-auc = 0.257788
Epoch 237
Validation prc-auc = 0.221083
Epoch 238
Validation prc-auc = 0.211046
Epoch 239
Loss = 2.6620e-01, PNorm = 81.6276, GNorm = 352.2452, lr_0 = 6.7200e-04
Validation prc-auc = 0.199664
Epoch 240
Validation prc-auc = 0.172343
Epoch 241
Validation prc-auc = 0.151086
Epoch 242
Validation prc-auc = 0.148366
Epoch 243
Validation prc-auc = 0.153290
Epoch 244
Loss = 2.6752e-01, PNorm = 81.8896, GNorm = 63.2309, lr_0 = 6.6625e-04
Validation prc-auc = 0.160796
Epoch 245
Validation prc-auc = 0.164969
Epoch 246
Validation prc-auc = 0.154094
Epoch 247
Validation prc-auc = 0.163986
Epoch 248
Validation prc-auc = 0.177732
Epoch 249
Loss = 3.9539e-01, PNorm = 82.0216, GNorm = 391.0002, lr_0 = 6.6056e-04
Validation prc-auc = 0.184431
Epoch 250
Validation prc-auc = 0.187148
Epoch 251
Validation prc-auc = 0.187149
Epoch 252
Validation prc-auc = 0.186301
Epoch 253
Validation prc-auc = 0.187587
Epoch 254
Loss = 9.0767e-02, PNorm = 82.2090, GNorm = 66.4243, lr_0 = 6.5491e-04
Validation prc-auc = 0.186654
Epoch 255
Validation prc-auc = 0.257224
Epoch 256
Validation prc-auc = 0.288955
Epoch 257
Validation prc-auc = 0.331771
Epoch 258
Validation prc-auc = 0.292821
Epoch 259
Loss = 1.0328e+00, PNorm = 82.3835, GNorm = 277.2621, lr_0 = 6.4931e-04
Validation prc-auc = 0.215439
Epoch 260
Validation prc-auc = 0.199924
Epoch 261
Validation prc-auc = 0.229222
Epoch 262
Validation prc-auc = 0.303367
Epoch 263
Validation prc-auc = 0.424072
Epoch 264
Loss = 3.9207e-01, PNorm = 82.5994, GNorm = 87.5342, lr_0 = 6.4376e-04
Validation prc-auc = 0.443549
Epoch 265
Validation prc-auc = 0.417073
Epoch 266
Validation prc-auc = 0.271585
Epoch 267
Validation prc-auc = 0.231226
Epoch 268
Validation prc-auc = 0.198738
Epoch 269
Loss = 6.0121e-01, PNorm = 82.7959, GNorm = 81.6645, lr_0 = 6.3826e-04
Validation prc-auc = 0.168968
Epoch 270
Validation prc-auc = 0.171777
Epoch 271
Validation prc-auc = 0.259886
Epoch 272
Validation prc-auc = 0.278199
Epoch 273
Validation prc-auc = 0.267425
Epoch 274
Loss = 1.8263e-01, PNorm = 82.8521, GNorm = 90.1246, lr_0 = 6.3280e-04
Validation prc-auc = 0.232566
Epoch 275
Validation prc-auc = 0.189597
Epoch 276
Validation prc-auc = 0.189826
Epoch 277
Validation prc-auc = 0.187329
Epoch 278
Validation prc-auc = 0.192018
Epoch 279
Loss = 2.6051e-01, PNorm = 83.0170, GNorm = 255.2645, lr_0 = 6.2739e-04
Validation prc-auc = 0.191431
Epoch 280
Validation prc-auc = 0.226563
Epoch 281
Validation prc-auc = 0.239214
Epoch 282
Validation prc-auc = 0.273059
Epoch 283
Validation prc-auc = 0.347688
Epoch 284
Loss = 2.1576e-01, PNorm = 83.2029, GNorm = 46.8493, lr_0 = 6.2203e-04
Validation prc-auc = 0.310075
Epoch 285
Validation prc-auc = 0.336978
Epoch 286
Validation prc-auc = 0.275512
Epoch 287
Validation prc-auc = 0.306376
Epoch 288
Validation prc-auc = 0.270942
Epoch 289
Loss = 2.6860e-01, PNorm = 83.3445, GNorm = 59.2328, lr_0 = 6.1671e-04
Validation prc-auc = 0.210747
Epoch 290
Validation prc-auc = 0.206558
Epoch 291
Validation prc-auc = 0.202615
Epoch 292
Validation prc-auc = 0.225898
Epoch 293
Validation prc-auc = 0.243175
Epoch 294
Loss = 6.1255e-01, PNorm = 83.5226, GNorm = 138.3700, lr_0 = 6.1144e-04
Validation prc-auc = 0.205903
Epoch 295
Validation prc-auc = 0.189359
Epoch 296
Validation prc-auc = 0.190046
Epoch 297
Validation prc-auc = 0.212410
Epoch 298
Validation prc-auc = 0.208950
Epoch 299
Loss = 8.1271e-01, PNorm = 83.6858, GNorm = 92.8271, lr_0 = 6.0621e-04
Validation prc-auc = 0.243007
Model 0 best validation prc-auc = 0.477630 on epoch 33
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.511205
Ensemble test prc-auc = 0.511205
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=2100, bias=False)
        (W_h): Linear(in_features=2100, out_features=2100, bias=False)
        (W_o): Linear(in_features=2233, out_features=2100, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=2400, out_features=1, bias=True)
  )
)
Number of parameters = 9,412,501
Moving model to cuda
Epoch 0
Validation prc-auc = 0.442375
Epoch 1
Validation prc-auc = 0.286847
Epoch 2
Validation prc-auc = 0.277028
Epoch 3
Validation prc-auc = 0.368916
Epoch 4
Loss = 2.7676e+01, PNorm = 67.4955, GNorm = 1087.2897, lr_0 = 6.5000e-04
Validation prc-auc = 0.395152
Epoch 5
Validation prc-auc = 0.397824
Epoch 6
Validation prc-auc = 0.370194
Epoch 7
Validation prc-auc = 0.378386
Epoch 8
Validation prc-auc = 0.336798
Epoch 9
Loss = 1.7570e+01, PNorm = 67.8444, GNorm = 334.8474, lr_0 = 9.9743e-04
Validation prc-auc = 0.339217
Epoch 10
Validation prc-auc = 0.347254
Epoch 11
Validation prc-auc = 0.350086
Epoch 12
Validation prc-auc = 0.351870
Epoch 13
Validation prc-auc = 0.387511
Epoch 14
Loss = 2.0326e+01, PNorm = 68.1348, GNorm = 507.9941, lr_0 = 9.8890e-04
Validation prc-auc = 0.377452
Epoch 15
Validation prc-auc = 0.384054
Epoch 16
Validation prc-auc = 0.381525
Epoch 17
Validation prc-auc = 0.389861
Epoch 18
Validation prc-auc = 0.380261
Epoch 19
Loss = 1.2421e+01, PNorm = 68.3845, GNorm = 802.1778, lr_0 = 9.8045e-04
Validation prc-auc = 0.379776
Epoch 20
Validation prc-auc = 0.364555
Epoch 21
Validation prc-auc = 0.381921
Epoch 22
Validation prc-auc = 0.385733
Epoch 23
Validation prc-auc = 0.373785
Epoch 24
Loss = 1.1873e+01, PNorm = 68.6816, GNorm = 315.6144, lr_0 = 9.7207e-04
Validation prc-auc = 0.402534
Epoch 25
Validation prc-auc = 0.397563
Epoch 26
Validation prc-auc = 0.396052
Epoch 27
Validation prc-auc = 0.347305
Epoch 28
Validation prc-auc = 0.392947
Epoch 29
Loss = 1.6577e+01, PNorm = 68.9449, GNorm = 437.6191, lr_0 = 9.6376e-04
Validation prc-auc = 0.378647
Epoch 30
Validation prc-auc = 0.384205
Epoch 31
Validation prc-auc = 0.391333
Epoch 32
Validation prc-auc = 0.356911
Epoch 33
Validation prc-auc = 0.357063
Epoch 34
Loss = 1.2093e+01, PNorm = 69.2205, GNorm = 406.9866, lr_0 = 9.5552e-04
Validation prc-auc = 0.438282
Epoch 35
Validation prc-auc = 0.413018
Epoch 36
Validation prc-auc = 0.397635
Epoch 37
Validation prc-auc = 0.403900
Epoch 38
Validation prc-auc = 0.421442
Epoch 39
Loss = 1.6785e+01, PNorm = 69.4409, GNorm = 548.8692, lr_0 = 9.4735e-04
Validation prc-auc = 0.431409
Epoch 40
Validation prc-auc = 0.431527
Epoch 41
Validation prc-auc = 0.420563
Epoch 42
Validation prc-auc = 0.404210
Epoch 43
Validation prc-auc = 0.394097
Epoch 44
Loss = 1.3570e+01, PNorm = 69.6553, GNorm = 696.0706, lr_0 = 9.3925e-04
Validation prc-auc = 0.403475
Epoch 45
Validation prc-auc = 0.411001
Epoch 46
Validation prc-auc = 0.423815
Epoch 47
Validation prc-auc = 0.421549
Epoch 48
Validation prc-auc = 0.422593
Epoch 49
Loss = 8.7691e+00, PNorm = 69.9609, GNorm = 589.4226, lr_0 = 9.3122e-04
Validation prc-auc = 0.370768
Epoch 50
Validation prc-auc = 0.358539
Epoch 51
Validation prc-auc = 0.310570
Epoch 52
Validation prc-auc = 0.376349
Epoch 53
Validation prc-auc = 0.409280
Epoch 54
Loss = 4.3892e+00, PNorm = 70.2360, GNorm = 157.5877, lr_0 = 9.2326e-04
Validation prc-auc = 0.401001
Epoch 55
Validation prc-auc = 0.375037
Epoch 56
Validation prc-auc = 0.373390
Epoch 57
Validation prc-auc = 0.365047
Epoch 58
Validation prc-auc = 0.407035
Epoch 59
Loss = 5.9908e+00, PNorm = 70.4894, GNorm = 504.6273, lr_0 = 9.1537e-04
Validation prc-auc = 0.417195
Epoch 60
Validation prc-auc = 0.418818
Epoch 61
Validation prc-auc = 0.408348
Epoch 62
Validation prc-auc = 0.380890
Epoch 63
Validation prc-auc = 0.376585
Epoch 64
Loss = 6.4230e+00, PNorm = 70.8256, GNorm = 197.0177, lr_0 = 9.0754e-04
Validation prc-auc = 0.278955
Epoch 65
Validation prc-auc = 0.364548
Epoch 66
Validation prc-auc = 0.386854
Epoch 67
Validation prc-auc = 0.326946
Epoch 68
Validation prc-auc = 0.275607
Epoch 69
Loss = 5.4470e+00, PNorm = 71.1832, GNorm = 936.2814, lr_0 = 8.9978e-04
Validation prc-auc = 0.278701
Epoch 70
Validation prc-auc = 0.399059
Epoch 71
Validation prc-auc = 0.377582
Epoch 72
Validation prc-auc = 0.393286
Epoch 73
Validation prc-auc = 0.368763
Epoch 74
Loss = 6.0690e+00, PNorm = 71.6213, GNorm = 223.7512, lr_0 = 8.9209e-04
Validation prc-auc = 0.363296
Epoch 75
Validation prc-auc = 0.346355
Epoch 76
Validation prc-auc = 0.380325
Epoch 77
Validation prc-auc = 0.402360
Epoch 78
Validation prc-auc = 0.366582
Epoch 79
Loss = 9.4562e+00, PNorm = 72.0917, GNorm = 977.6672, lr_0 = 8.8447e-04
Validation prc-auc = 0.260311
Epoch 80
Validation prc-auc = 0.280953
Epoch 81
Validation prc-auc = 0.383452
Epoch 82
Validation prc-auc = 0.364580
Epoch 83
Validation prc-auc = 0.309959
Epoch 84
Loss = 6.5016e+00, PNorm = 72.4530, GNorm = 337.8189, lr_0 = 8.7691e-04
Validation prc-auc = 0.252255
Epoch 85
Validation prc-auc = 0.255054
Epoch 86
Validation prc-auc = 0.347288
Epoch 87
Validation prc-auc = 0.369176
Epoch 88
Validation prc-auc = 0.285727
Epoch 89
Loss = 3.4260e+00, PNorm = 72.7613, GNorm = 336.5958, lr_0 = 8.6941e-04
Validation prc-auc = 0.246662
Epoch 90
Validation prc-auc = 0.258695
Epoch 91
Validation prc-auc = 0.285250
Epoch 92
Validation prc-auc = 0.383970
Epoch 93
Validation prc-auc = 0.361139
Epoch 94
Loss = 2.7736e+00, PNorm = 73.0827, GNorm = 192.7724, lr_0 = 8.6198e-04
Validation prc-auc = 0.322766
Epoch 95
Validation prc-auc = 0.256358
Epoch 96
Validation prc-auc = 0.254500
Epoch 97
Validation prc-auc = 0.295723
Epoch 98
Validation prc-auc = 0.411846
Epoch 99
Loss = 3.2916e+00, PNorm = 73.4403, GNorm = 686.3094, lr_0 = 8.5461e-04
Validation prc-auc = 0.361601
Epoch 100
Validation prc-auc = 0.307145
Epoch 101
Validation prc-auc = 0.245603
Epoch 102
Validation prc-auc = 0.242740
Epoch 103
Validation prc-auc = 0.303022
Epoch 104
Loss = 2.8852e+00, PNorm = 73.8607, GNorm = 181.4145, lr_0 = 8.4730e-04
Validation prc-auc = 0.422519
Epoch 105
Validation prc-auc = 0.430028
Epoch 106
Validation prc-auc = 0.369450
Epoch 107
Validation prc-auc = 0.288109
Epoch 108
Validation prc-auc = 0.312967
Epoch 109
Loss = 2.2520e+00, PNorm = 74.1834, GNorm = 158.2980, lr_0 = 8.4006e-04
Validation prc-auc = 0.367344
Epoch 110
Validation prc-auc = 0.372779
Epoch 111
Validation prc-auc = 0.379426
Epoch 112
Validation prc-auc = 0.393302
Epoch 113
Validation prc-auc = 0.450200
Epoch 114
Loss = 4.4324e+00, PNorm = 74.5940, GNorm = 726.1057, lr_0 = 8.3288e-04
Validation prc-auc = 0.420582
Epoch 115
Validation prc-auc = 0.416073
Epoch 116
Validation prc-auc = 0.416211
Epoch 117
Validation prc-auc = 0.413920
Epoch 118
Validation prc-auc = 0.350073
Epoch 119
Loss = 9.5348e-01, PNorm = 74.9056, GNorm = 109.9122, lr_0 = 8.2576e-04
Validation prc-auc = 0.315342
Epoch 120
Validation prc-auc = 0.316658
Epoch 121
Validation prc-auc = 0.223934
Epoch 122
Validation prc-auc = 0.200548
Epoch 123
Validation prc-auc = 0.217032
Epoch 124
Loss = 3.0697e+00, PNorm = 75.2255, GNorm = 147.4932, lr_0 = 8.1870e-04
Validation prc-auc = 0.334610
Epoch 125
Validation prc-auc = 0.374647
Epoch 126
Validation prc-auc = 0.344788
Epoch 127
Validation prc-auc = 0.267396
Epoch 128
Validation prc-auc = 0.288643
Epoch 129
Loss = 1.1489e+00, PNorm = 75.5801, GNorm = 563.9216, lr_0 = 8.1170e-04
Validation prc-auc = 0.336912
Epoch 130
Validation prc-auc = 0.296751
Epoch 131
Validation prc-auc = 0.361932
Epoch 132
Validation prc-auc = 0.326431
Epoch 133
Validation prc-auc = 0.273519
Epoch 134
Loss = 3.7906e+00, PNorm = 75.7554, GNorm = 1222.7486, lr_0 = 8.0476e-04
Validation prc-auc = 0.252870
Epoch 135
Validation prc-auc = 0.201043
Epoch 136
Validation prc-auc = 0.199627
Epoch 137
Validation prc-auc = 0.251921
Epoch 138
Validation prc-auc = 0.349241
Epoch 139
Loss = 1.7997e+00, PNorm = 76.0747, GNorm = 364.1970, lr_0 = 7.9788e-04
Validation prc-auc = 0.341169
Epoch 140
Validation prc-auc = 0.299384
Epoch 141
Validation prc-auc = 0.304428
Epoch 142
Validation prc-auc = 0.305194
Epoch 143
Validation prc-auc = 0.229540
Epoch 144
Loss = 2.3022e+00, PNorm = 76.3782, GNorm = 393.1675, lr_0 = 7.9106e-04
Validation prc-auc = 0.265850
Epoch 145
Validation prc-auc = 0.242592
Epoch 146
Validation prc-auc = 0.229692
Epoch 147
Validation prc-auc = 0.182850
Epoch 148
Validation prc-auc = 0.166226
Epoch 149
Loss = 3.5913e+00, PNorm = 76.6189, GNorm = 968.8955, lr_0 = 7.8430e-04
Validation prc-auc = 0.196877
Epoch 150
Validation prc-auc = 0.286017
Epoch 151
Validation prc-auc = 0.211957
Epoch 152
Validation prc-auc = 0.143346
Epoch 153
Validation prc-auc = 0.131574
Epoch 154
Loss = 1.9279e+00, PNorm = 76.8300, GNorm = 503.4692, lr_0 = 7.7759e-04
Validation prc-auc = 0.134541
Epoch 155
Validation prc-auc = 0.177677
Epoch 156
Validation prc-auc = 0.219146
Epoch 157
Validation prc-auc = 0.229001
Epoch 158
Validation prc-auc = 0.244126
Epoch 159
Loss = 6.8020e-01, PNorm = 77.1337, GNorm = 105.6623, lr_0 = 7.7095e-04
Validation prc-auc = 0.183824
Epoch 160
Validation prc-auc = 0.259741
Epoch 161
Validation prc-auc = 0.305278
Epoch 162
Validation prc-auc = 0.233459
Epoch 163
Validation prc-auc = 0.178828
Epoch 164
Loss = 1.4977e+00, PNorm = 77.3585, GNorm = 303.9847, lr_0 = 7.6436e-04
Validation prc-auc = 0.167383
Epoch 165
Validation prc-auc = 0.179583
Epoch 166
Validation prc-auc = 0.319640
Epoch 167
Validation prc-auc = 0.319553
Epoch 168
Validation prc-auc = 0.284683
Epoch 169
Loss = 9.2558e-01, PNorm = 77.5627, GNorm = 441.8033, lr_0 = 7.5782e-04
Validation prc-auc = 0.208670
Epoch 170
Validation prc-auc = 0.144195
Epoch 171
Validation prc-auc = 0.126588
Epoch 172
Validation prc-auc = 0.132066
Epoch 173
Validation prc-auc = 0.186936
Epoch 174
Loss = 1.6890e+00, PNorm = 77.7056, GNorm = 224.0825, lr_0 = 7.5134e-04
Validation prc-auc = 0.140650
Epoch 175
Validation prc-auc = 0.131975
Epoch 176
Validation prc-auc = 0.117380
Epoch 177
Validation prc-auc = 0.111178
Epoch 178
Validation prc-auc = 0.141224
Epoch 179
Loss = 1.0887e+00, PNorm = 77.8819, GNorm = 139.7229, lr_0 = 7.4492e-04
Validation prc-auc = 0.202130
Epoch 180
Validation prc-auc = 0.358776
Epoch 181
Validation prc-auc = 0.377412
Epoch 182
Validation prc-auc = 0.336311
Epoch 183
Validation prc-auc = 0.181392
Epoch 184
Loss = 1.6947e+00, PNorm = 78.0929, GNorm = 250.6315, lr_0 = 7.3855e-04
Validation prc-auc = 0.168899
Epoch 185
Validation prc-auc = 0.258403
Epoch 186
Validation prc-auc = 0.292837
Epoch 187
Validation prc-auc = 0.251580
Epoch 188
Validation prc-auc = 0.157037
Epoch 189
Loss = 1.7084e-01, PNorm = 78.3005, GNorm = 224.9967, lr_0 = 7.3224e-04
Validation prc-auc = 0.136894
Epoch 190
Validation prc-auc = 0.141895
Epoch 191
Validation prc-auc = 0.150367
Epoch 192
Validation prc-auc = 0.155819
Epoch 193
Validation prc-auc = 0.139848
Epoch 194
Loss = 6.7949e-01, PNorm = 78.5208, GNorm = 192.1423, lr_0 = 7.2598e-04
Validation prc-auc = 0.136639
Epoch 195
Validation prc-auc = 0.143380
Epoch 196
Validation prc-auc = 0.186618
Epoch 197
Validation prc-auc = 0.146111
Epoch 198
Validation prc-auc = 0.189647
Epoch 199
Loss = 5.9289e-01, PNorm = 78.8465, GNorm = 226.1130, lr_0 = 7.1977e-04
Validation prc-auc = 0.223482
Epoch 200
Validation prc-auc = 0.359500
Epoch 201
Validation prc-auc = 0.341049
Epoch 202
Validation prc-auc = 0.220001
Epoch 203
Validation prc-auc = 0.266649
Epoch 204
Loss = 2.3597e+00, PNorm = 79.0694, GNorm = 436.5306, lr_0 = 7.1362e-04
Validation prc-auc = 0.257042
Epoch 205
Validation prc-auc = 0.192998
Epoch 206
Validation prc-auc = 0.277258
Epoch 207
Validation prc-auc = 0.252207
Epoch 208
Validation prc-auc = 0.202433
Epoch 209
Loss = 1.2743e+00, PNorm = 79.2946, GNorm = 434.5142, lr_0 = 7.0752e-04
Validation prc-auc = 0.241603
Epoch 210
Validation prc-auc = 0.361154
Epoch 211
Validation prc-auc = 0.330862
Epoch 212
Validation prc-auc = 0.160354
Epoch 213
Validation prc-auc = 0.137205
Epoch 214
Loss = 1.2769e+00, PNorm = 79.5292, GNorm = 525.6802, lr_0 = 7.0147e-04
Validation prc-auc = 0.154177
Epoch 215
Validation prc-auc = 0.181236
Epoch 216
Validation prc-auc = 0.224403
Epoch 217
Validation prc-auc = 0.187498
Epoch 218
Validation prc-auc = 0.177188
Epoch 219
Loss = 5.0162e-01, PNorm = 79.8342, GNorm = 180.8291, lr_0 = 6.9548e-04
Validation prc-auc = 0.189438
Epoch 220
Validation prc-auc = 0.238607
Epoch 221
Validation prc-auc = 0.312875
Epoch 222
Validation prc-auc = 0.321621
Epoch 223
Validation prc-auc = 0.291893
Epoch 224
Loss = 1.9709e+00, PNorm = 80.0421, GNorm = 55.8487, lr_0 = 6.8953e-04
Validation prc-auc = 0.184798
Epoch 225
Validation prc-auc = 0.135576
Epoch 226
Validation prc-auc = 0.137184
Epoch 227
Validation prc-auc = 0.172700
Epoch 228
Validation prc-auc = 0.257381
Epoch 229
Loss = 5.0207e-01, PNorm = 80.2083, GNorm = 298.9170, lr_0 = 6.8364e-04
Validation prc-auc = 0.339109
Epoch 230
Validation prc-auc = 0.280733
Epoch 231
Validation prc-auc = 0.196317
Epoch 232
Validation prc-auc = 0.182673
Epoch 233
Validation prc-auc = 0.220484
Epoch 234
Loss = 4.3708e-01, PNorm = 80.4165, GNorm = 72.6841, lr_0 = 6.7779e-04
Validation prc-auc = 0.219155
Epoch 235
Validation prc-auc = 0.217460
Epoch 236
Validation prc-auc = 0.207243
Epoch 237
Validation prc-auc = 0.280596
Epoch 238
Validation prc-auc = 0.321945
Epoch 239
Loss = 1.0220e+00, PNorm = 80.5825, GNorm = 670.6231, lr_0 = 6.7200e-04
Validation prc-auc = 0.258666
Epoch 240
Validation prc-auc = 0.171150
Epoch 241
Validation prc-auc = 0.163795
Epoch 242
Validation prc-auc = 0.168791
Epoch 243
Validation prc-auc = 0.180141
Epoch 244
Loss = 5.9687e-01, PNorm = 80.7428, GNorm = 162.5518, lr_0 = 6.6625e-04
Validation prc-auc = 0.264401
Epoch 245
Validation prc-auc = 0.296417
Epoch 246
Validation prc-auc = 0.291662
Epoch 247
Validation prc-auc = 0.287437
Epoch 248
Validation prc-auc = 0.187023
Epoch 249
Loss = 4.1565e-01, PNorm = 80.9335, GNorm = 188.0642, lr_0 = 6.6056e-04
Validation prc-auc = 0.232785
Epoch 250
Validation prc-auc = 0.254772
Epoch 251
Validation prc-auc = 0.366455
Epoch 252
Validation prc-auc = 0.388022
Epoch 253
Validation prc-auc = 0.365025
Epoch 254
Loss = 2.6725e-01, PNorm = 81.0850, GNorm = 224.0432, lr_0 = 6.5491e-04
Validation prc-auc = 0.313138
Epoch 255
Validation prc-auc = 0.237669
Epoch 256
Validation prc-auc = 0.221624
Epoch 257
Validation prc-auc = 0.232402
Epoch 258
Validation prc-auc = 0.378150
Epoch 259
Loss = 5.3118e-01, PNorm = 81.2668, GNorm = 228.7937, lr_0 = 6.4931e-04
Validation prc-auc = 0.391734
Epoch 260
Validation prc-auc = 0.414050
Epoch 261
Validation prc-auc = 0.341805
Epoch 262
Validation prc-auc = 0.151212
Epoch 263
Validation prc-auc = 0.164601
Epoch 264
Loss = 9.9820e-01, PNorm = 81.4799, GNorm = 274.0308, lr_0 = 6.4376e-04
Validation prc-auc = 0.232683
Epoch 265
Validation prc-auc = 0.345197
Epoch 266
Validation prc-auc = 0.223616
Epoch 267
Validation prc-auc = 0.168421
Epoch 268
Validation prc-auc = 0.157695
Epoch 269
Loss = 8.8995e-01, PNorm = 81.7496, GNorm = 244.0790, lr_0 = 6.3826e-04
Validation prc-auc = 0.153996
Epoch 270
Validation prc-auc = 0.196263
Epoch 271
Validation prc-auc = 0.206468
Epoch 272
Validation prc-auc = 0.208941
Epoch 273
Validation prc-auc = 0.198668
Epoch 274
Loss = 5.2002e-01, PNorm = 81.9515, GNorm = 169.7389, lr_0 = 6.3280e-04
Validation prc-auc = 0.155544
Epoch 275
Validation prc-auc = 0.162494
Epoch 276
Validation prc-auc = 0.152081
Epoch 277
Validation prc-auc = 0.201715
Epoch 278
Validation prc-auc = 0.325315
Epoch 279
Loss = 1.4713e+00, PNorm = 82.1669, GNorm = 149.0662, lr_0 = 6.2739e-04
Validation prc-auc = 0.348099
Epoch 280
Validation prc-auc = 0.315652
Epoch 281
Validation prc-auc = 0.349446
Epoch 282
Validation prc-auc = 0.352520
Epoch 283
Validation prc-auc = 0.327413
Epoch 284
Loss = 2.1034e-01, PNorm = 82.4597, GNorm = 139.4432, lr_0 = 6.2203e-04
Validation prc-auc = 0.373623
Epoch 285
Validation prc-auc = 0.312871
Epoch 286
Validation prc-auc = 0.257934
Epoch 287
Validation prc-auc = 0.262938
Epoch 288
Validation prc-auc = 0.277789
Epoch 289
Loss = 2.2122e-01, PNorm = 82.7087, GNorm = 429.6238, lr_0 = 6.1671e-04
Validation prc-auc = 0.333279
Epoch 290
Validation prc-auc = 0.335563
Epoch 291
Validation prc-auc = 0.347329
Epoch 292
Validation prc-auc = 0.341067
Epoch 293
Validation prc-auc = 0.206379
Epoch 294
Loss = 8.3624e-02, PNorm = 82.8925, GNorm = 192.1629, lr_0 = 6.1144e-04
Validation prc-auc = 0.188455
Epoch 295
Validation prc-auc = 0.182732
Epoch 296
Validation prc-auc = 0.195532
Epoch 297
Validation prc-auc = 0.196284
Epoch 298
Validation prc-auc = 0.195179
Epoch 299
Loss = 1.6807e-01, PNorm = 83.0553, GNorm = 191.0911, lr_0 = 6.0621e-04
Validation prc-auc = 0.231025
Model 0 best validation prc-auc = 0.450200 on epoch 113
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.502676
Ensemble test prc-auc = 0.502676
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.422059
	Seed 1 ==> test prc-auc = 0.427548
	Seed 2 ==> test prc-auc = 0.464828
	Seed 3 ==> test prc-auc = 0.548424
	Seed 4 ==> test prc-auc = 0.465071
	Seed 5 ==> test prc-auc = 0.464828
	Seed 6 ==> test prc-auc = 0.525523
	Seed 7 ==> test prc-auc = 0.506967
	Seed 8 ==> test prc-auc = 0.511205
	Seed 9 ==> test prc-auc = 0.502676
Overall test prc-auc = 0.483913 +/- 0.039507
Elapsed time = 0:11:07
